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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-10.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 08:49:36 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.02801329 Isotope 1
1 : 0.00000000 0.00000000 -0.97198671 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9719867132
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.274314 0.000000 1.000000 0.000000
IC 0.274314 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1842338.70 MHz ( 61.453804 cm-1)
@ Nuclear repulsion energy : 17.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.49576084 -1.26009828 -4.20323542
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.886218 -10.749217 -8.079595 -2.675813 -0.598615
-0.234329 -0.222224 -0.024543 -0.005593
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 08:49:36 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -457.621107431 3.17D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.994717
@ MULPOP H 0.45; Cl -0.45;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.058197052 7.21D-01 -4.37D-01 5 2 2 0
Virial theorem: -V/T = 1.983799
@ MULPOP H -0.06; Cl 0.06;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.082149358 1.55D-01 -2.40D-02 5 2 2 0
Virial theorem: -V/T = 1.986584
@ MULPOP H -0.07; Cl 0.07;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -458.084464448 3.48D-02 -2.32D-03 5 2 2 0
Virial theorem: -V/T = 1.986244
@ MULPOP H -0.05; Cl 0.05;
-----------------------------------------------------------------------------
@ 5 -458.084624311 6.27D-03 -1.60D-04 5 2 2 0
Virial theorem: -V/T = 1.986247
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 6 -458.084630632 1.36D-03 -6.32D-06 5 2 2 0
Virial theorem: -V/T = 1.986244
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 7 -458.084630896 2.47D-04 -2.64D-07 5 2 2 0
Virial theorem: -V/T = 1.986246
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 8 -458.084630903 4.70D-05 -6.72D-09 5 2 2 0
Virial theorem: -V/T = 1.986246
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 9 -458.084630903 3.02D-06 -2.27D-10 5 2 2 0
Virial theorem: -V/T = 1.986246
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 10 -458.084630903 3.78D-07 -8.53D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -458.084630903094 3.78D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.83713496 -10.67244236 -8.18302903 -1.32693607 -0.70918669
0.14399084 0.32720941 0.46645579 0.64301242 0.69132295
1.13639647 1.49743215 1.58638451 1.97811972 2.19242898
2.35361123 2.91111267 3.60178799 3.86467442 4.38197410
4.38875966 4.47611948 6.30077263 8.82134799 12.97816750
2 B1 -8.09318680 -0.50492683 0.41578087 0.60716331 1.29401849
1.70940687 2.08057146 2.39060501 2.97598277 4.15909336
4.34310844 6.15696239
3 B2 -8.09318680 -0.50492683 0.41578087 0.60716331 1.29401849
1.70940687 2.08057146 2.39060501 2.97598277 4.15909336
4.34310844 6.15696239
4 A2 0.64301242 2.19242898 2.35361123 4.38875966
E(LUMO) : 0.14399084 au (symmetry 1)
- E(HOMO) : -0.50492683 au (symmetry 2)
------------------------------------------
gap : 0.64891767 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.084630903094
@ Nuclear repulsion: 17.000000000000
@ Electronic energy: -475.084630903094
@ Final gradient norm: 0.000000377588
Date and time (Linux) : Thu Jan 16 08:49:36 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0002 -0.1637 -0.2930 1.4226 1.0438 0.1780 0.5635
2 H :s -0.0008 0.0427 0.0913 -0.6552 -0.3333 -1.1304 1.9652
3 H :s 0.0000 0.0659 0.1206 -0.5783 -0.4895 -4.8400 1.5894
4 H :pz -0.0001 -0.0235 -0.0384 0.0912 0.0781 0.0748 0.0245
5 H :pz -0.0002 -0.0146 -0.0202 0.0109 0.0117 -0.3273 -0.1075
6 H :dxx 0.0000 0.0019 0.0034 -0.0183 -0.0206 -0.0379 -0.0445
7 H :dyy 0.0000 0.0019 0.0034 -0.0183 -0.0206 -0.0379 -0.0445
8 H :dzz -0.0000 -0.0052 -0.0072 0.0081 0.0060 -0.0228 -0.0636
9 Cl :s 1.0001 0.0030 0.0026 -0.0010 -0.0009 0.0061 -0.0197
10 Cl :s 0.0003 -0.9789 0.0640 -0.0220 -0.0140 0.0854 -0.1342
11 Cl :s -0.0003 0.0313 0.0220 0.9367 -0.3723 0.4947 -0.3556
12 Cl :s 0.0000 0.0430 0.0813 -0.1842 -0.1939 -0.6774 -0.0962
13 Cl :s -0.0002 -0.0210 -0.0403 -0.0617 0.0080 7.1905 -2.6949
14 Cl :pz -0.0003 0.0275 0.9747 0.1427 0.1625 0.0804 -0.1497
15 Cl :pz -0.0005 -0.0478 -0.0572 -0.1108 -0.5010 0.1967 -0.8674
16 Cl :pz 0.0003 -0.0028 -0.0160 -0.0303 -0.1001 -0.1376 0.3589
17 Cl :pz 0.0002 0.0179 0.0212 0.0030 -0.0271 -1.3423 2.4434
18 Cl :dxx 0.0002 -0.0006 0.0009 -0.0125 -0.0220 -0.0830 -0.0512
19 Cl :dyy 0.0002 -0.0006 0.0009 -0.0125 -0.0220 -0.0830 -0.0512
20 Cl :dzz 0.0001 0.0015 0.0051 0.0240 0.0303 -0.0830 0.0348
21 Cl :dxx 0.0001 0.0039 0.0100 -0.0247 -0.0525 -0.5766 -0.0478
22 Cl :dyy 0.0001 0.0039 0.0100 -0.0247 -0.0525 -0.5766 -0.0478
23 Cl :dzz 0.0001 0.0038 0.0094 0.0120 0.0030 -0.4358 -0.0925
24 Cl :fxxz -0.0000 0.0025 0.0030 -0.0129 -0.0178 -0.0534 0.0580
25 Cl :fyyz -0.0000 0.0025 0.0030 -0.0129 -0.0178 -0.0534 0.0580
26 Cl :fzzz 0.0000 0.0029 0.0034 -0.0211 -0.0283 -0.0563 0.0711
Orbital 8 9 10 11 12 13 14
1 H :s 0.2762 -0.0000 -0.3679 -1.4529 2.6570 -0.8075 -1.5703
2 H :s 2.6636 0.0000 -2.3956 6.7295 -1.9645 1.3251 2.3696
3 H :s 3.1618 0.0000 -5.7682 1.5398 -3.1234 -2.5196 -3.0899
4 H :pz 0.1369 0.0000 0.2209 -0.3493 -0.1078 -0.0022 0.4218
5 H :pz 0.4894 0.0000 -0.8000 -2.6993 -2.3542 1.2463 -0.4935
6 H :dxx -0.0570 0.0170 -0.1199 -0.0112 0.2112 -0.0778 -0.2717
7 H :dyy -0.0570 -0.0170 -0.1199 -0.0112 0.2112 -0.0778 -0.2717
8 H :dzz 0.0094 0.0000 -0.0472 -0.3108 0.1871 -0.0926 -0.1895
9 Cl :s -0.0231 -0.0000 0.0206 -0.0259 0.0949 0.0223 0.0493
10 Cl :s -0.2635 -0.0000 0.1892 -0.1680 0.8467 0.4638 0.4731
11 Cl :s -0.4053 -0.0000 0.0449 -0.4155 2.3432 1.9203 1.5229
12 Cl :s 0.8795 -0.0000 -1.9810 1.1663 -1.3252 -3.1860 -2.7649
13 Cl :s -9.7033 -0.0000 15.0853 -4.0544 7.1849 11.3288 11.0210
14 Cl :pz 1.2529 0.0000 0.5267 1.4739 2.1640 -2.3518 3.7539
15 Cl :pz 4.5952 0.0000 2.0452 5.5734 7.3043 -7.4637 12.2065
16 Cl :pz -1.5400 -0.0000 -0.8043 -1.9573 -3.0884 3.6282 -5.4953
17 Cl :pz -1.0056 -0.0000 -3.3374 -0.2003 -3.4527 2.1046 -6.1705
18 Cl :dxx 0.1689 -0.0940 -0.2385 0.0635 -0.3914 -0.4961 -0.0522
19 Cl :dyy 0.1689 0.0940 -0.2385 0.0635 -0.3914 -0.4961 -0.0522
20 Cl :dzz 0.2894 0.0000 -0.1672 -0.2120 0.0059 -0.5534 -0.7288
21 Cl :dxx 0.8587 -0.4467 -1.6714 0.3878 -1.0585 -2.4449 -2.1283
22 Cl :dyy 0.8587 0.4467 -1.6714 0.3878 -1.0585 -2.4449 -2.1283
23 Cl :dzz 1.1163 0.0000 -0.9618 -1.2951 -2.6031 -1.7631 -1.6196
24 Cl :fxxz -0.1548 0.0178 -0.1998 -0.0980 -0.1900 0.3842 -0.7646
25 Cl :fyyz -0.1548 -0.0178 -0.1998 -0.0980 -0.1900 0.3842 -0.7646
26 Cl :fzzz -0.1790 -0.0000 -0.2178 0.0538 -0.2270 0.4279 -0.7613
Orbital 15
6 H :dxx -0.0706
7 H :dyy 0.0706
18 Cl :dxx -0.5806
19 Cl :dyy 0.5806
21 Cl :dxx 0.4472
22 Cl :dyy -0.4472
24 Cl :fxxz -0.0243
25 Cl :fyyz 0.0243
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0066 -0.0338 -0.0777 -0.1005 0.3518 -0.0592 0.1350
2 H :px 0.0060 -0.0454 -0.3464 -0.3742 5.8970 0.7305 0.7495
3 H :dxz 0.0042 -0.0122 -0.0560 -0.1106 0.3813 -0.0652 0.3567
4 Cl :px 1.0044 0.0248 -1.0839 0.3518 -2.4723 -4.1515 -0.9653
5 Cl :px 0.0156 -0.9276 -4.3353 1.3075 -8.7045 -13.2189 -3.1667
6 Cl :px -0.0127 -0.0122 1.6339 -0.3205 2.1961 6.3414 1.0070
7 Cl :px -0.0085 -0.0120 3.1547 -0.6052 2.5850 5.6968 1.2260
8 Cl :dxz 0.0013 0.0082 -0.0236 0.0997 0.3781 -0.2119 1.3746
9 Cl :dxz 0.0032 0.0013 -0.0822 0.7105 2.9242 0.5355 -0.6059
10 Cl :fxxx -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553
11 Cl :fxyy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553
12 Cl :fxzz -0.0025 -0.0004 0.2113 -0.0320 -0.1526 0.7549 0.0937
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.5679 -0.1956 0.4734 4.1082
2 H :px 0.0000 -4.9710 -1.5908 -1.0842 3.5786
3 H :dxz 0.0000 -0.3585 -1.7579 -0.7696 2.1014
4 Cl :px -0.0000 2.8381 -0.6463 3.2451 -1.8240
5 Cl :px 0.0000 9.5501 -3.2014 12.9137 -6.9358
6 Cl :px 0.0000 -2.9194 2.3582 -3.6702 -1.3912
7 Cl :px -0.0000 -3.1622 1.5296 -5.0567 2.2969
8 Cl :dxz -0.0000 -0.3376 -0.4173 0.1843 2.9772
9 Cl :dxz 0.0000 -2.5114 -0.3088 -0.3285 1.2868
10 Cl :fxxx -0.2041 -0.3992 0.4749 -0.9608 0.3790
11 Cl :fxyy 0.6124 -0.3992 0.4749 -0.9608 0.3790
12 Cl :fxzz -0.0000 0.8866 0.1133 -1.2203 -0.6676
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0066 -0.0338 -0.0777 -0.1005 0.3518 -0.0592 0.1350
2 H :py 0.0060 -0.0454 -0.3464 -0.3742 5.8970 0.7305 0.7495
3 H :dyz 0.0042 -0.0122 -0.0560 -0.1106 0.3813 -0.0652 0.3567
4 Cl :py 1.0044 0.0248 -1.0839 0.3518 -2.4723 -4.1515 -0.9653
5 Cl :py 0.0156 -0.9276 -4.3353 1.3075 -8.7045 -13.2189 -3.1667
6 Cl :py -0.0127 -0.0122 1.6339 -0.3205 2.1961 6.3414 1.0070
7 Cl :py -0.0085 -0.0120 3.1547 -0.6052 2.5850 5.6968 1.2260
8 Cl :dyz 0.0013 0.0082 -0.0236 0.0997 0.3781 -0.2119 1.3746
9 Cl :dyz 0.0032 0.0013 -0.0822 0.7105 2.9242 0.5355 -0.6059
10 Cl :fxxy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553
11 Cl :fyyy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553
12 Cl :fyzz -0.0025 -0.0004 0.2113 -0.0320 -0.1526 0.7549 0.0937
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.5679 -0.1956 0.4734 4.1082
2 H :py 0.0000 -4.9710 -1.5908 -1.0842 3.5786
3 H :dyz 0.0000 -0.3585 -1.7579 -0.7696 2.1014
4 Cl :py 0.0000 2.8381 -0.6463 3.2451 -1.8240
5 Cl :py 0.0000 9.5501 -3.2014 12.9137 -6.9358
6 Cl :py -0.0000 -2.9194 2.3582 -3.6702 -1.3912
7 Cl :py -0.0000 -3.1622 1.5296 -5.0567 2.2969
8 Cl :dyz 0.0000 -0.3376 -0.4173 0.1843 2.9772
9 Cl :dyz 0.0000 -2.5114 -0.3088 -0.3285 1.2868
10 Cl :fxxy 0.6124 -0.3992 0.4749 -0.9608 0.3790
11 Cl :fyyy -0.2041 -0.3992 0.4749 -0.9608 0.3790
12 Cl :fyzz -0.0000 0.8866 0.1133 -1.2203 -0.6676
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0340 -0.1412 0.1537 1.9648
2 Cl :dxy 0.1880 -1.1612 -0.0331 -1.0615
3 Cl :dxy 0.8935 0.8943 -0.0391 -0.2369
4 Cl :fxyz -0.0355 -0.0486 1.0908 1.1324
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:49:36 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -458.3393092755358111
Iter. 1: Coupled cluster CC2 energy : -458.3392988658544596
Iter. 2: Coupled cluster CC2 energy : -458.3400741317497022
Iter. 3: Coupled cluster CC2 energy : -458.3400928273258046
Iter. 4: Coupled cluster CC2 energy : -458.3400684437575592
Iter. 5: Coupled cluster CC2 energy : -458.3400703919190846
Iter. 6: Coupled cluster CC2 energy : -458.3400705893568556
Iter. 7: Coupled cluster CC2 energy : -458.3400705548033329
Iter. 8: Coupled cluster CC2 energy : -458.3400705477970973
CC2 energy converged to within 0.10D-07 is -458.340070547797
Final 2-norm of the CC vector function: 3.22596138D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0846309031
Total MP2 energy: -458.3393092755
Total CC2 energy: -458.3400705478
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5748916991 15.6435989027
2 0.6216799376 16.9167716389
3 0.6634754660 18.0540858184
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.765178848721462
@@ 1 2 -457.718390610151005
@@ 1 3 -457.676595081827088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0476 %
Double Excitation Contribution : 3.9524 %
||T1||/||T2|| : 4.9296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.966367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061292 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061906 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.048518 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061906 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.048518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9975 %
Double Excitation Contribution : 2.0025 %
||T1||/||T2|| : 6.9956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.693979 |
| 3 3 | 1 2 | 136 | | -0.693979 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042271 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2575 %
Double Excitation Contribution : 2.7425 %
||T1||/||T2|| : 5.9550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.641779 |
| 2 2 | 1 2 | 116 | | 0.497285 |
| 3 3 | 1 2 | 136 | | 0.497285 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.047604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033121
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5545015962 15.0887559801
2 0.5750902251 15.6490010717
3 0.6019342220 16.3794633833
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.785568951566233
@@ 1 2 -457.764980322656754
@@ 1 3 -457.738136325820165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1089 %
Double Excitation Contribution (+/-): 0.2344 % / 0.6567 %
||T1||/||T2|| : 10.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.848920 |
| 1 1 | 3 5 | 87 | | 0.217026 |
| 2 2 | 1 2 | 116 | | -0.325370 |
| 3 3 | 1 2 | 136 | | -0.325370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.023809 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.019803 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025402 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.020994 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.019803 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025402 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.020994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3578 %
Double Excitation Contribution (+/-): 0.2030 % / 0.4392 %
||T1||/||T2|| : 12.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.368918 |
| 1 1 | 2 5 | 86 | | 0.284551 |
| 2 2 | 1 2 | 116 | | 0.549976 |
| 2 2 | 2 2 | 117 | | 0.254941 |
| 3 3 | 1 2 | 136 | | 0.549976 |
| 3 3 | 2 2 | 137 | | 0.254941 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.019518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3806 %
Double Excitation Contribution (+/-): 0.1527 % / 0.4667 %
||T1||/||T2|| : 12.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.686887 |
| 3 3 | 1 2 | 136 | | 0.686887 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.030649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015741
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3965924369 10.7918291740
2 0.5219296541 14.2024283484
3 0.6342316853 17.2583220663
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.943478110942578
@@ 2 2 -457.818140893693965
@@ 2 3 -457.705838862515748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3040 %
Double Excitation Contribution : 2.6960 %
||T1||/||T2|| : 6.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.973185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.077440 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6729 %
Double Excitation Contribution : 2.3271 %
||T1||/||T2|| : 6.4785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.933110 |
| 1 2 | 3 2 | 74 | | 0.228847 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.049897 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.047536 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.037893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4477 %
Double Excitation Contribution : 2.5523 %
||T1||/||T2|| : 6.1790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.271491 |
| 1 2 | 3 2 | 74 | | 0.917708 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.050296 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.033430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031952
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3838316413 10.4445902623
2 0.4833000830 13.1512642462
3 0.6115920957 16.6422674949
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.956238906537635
@@ 2 2 -457.856770464834028
@@ 2 3 -457.728478452131242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2156 %
Double Excitation Contribution (+/-): 0.2143 % / 0.5700 %
||T1||/||T2|| : 11.2468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.967538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.029462 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021080 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4277 %
Double Excitation Contribution (+/-): 0.1377 % / 0.4346 %
||T1||/||T2|| : 13.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.874635 |
| 1 2 | 3 2 | 74 | | 0.359638 |
| 1 2 | 5 2 | 76 | | 0.214128 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.021337 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.016092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2770 %
Double Excitation Contribution (+/-): 0.1836 % / 0.5394 %
||T1||/||T2|| : 11.7179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.425569 |
| 1 2 | 3 2 | 74 | | 0.858396 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.017740 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.018285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017006
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3965924369 10.7918291740
2 0.5219296541 14.2024283484
3 0.6342316853 17.2583220663
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.943478110942578
@@ 3 2 -457.818140893693965
@@ 3 3 -457.705838862515805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3040 %
Double Excitation Contribution : 2.6960 %
||T1||/||T2|| : 6.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.973185 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057743 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.077440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6729 %
Double Excitation Contribution : 2.3271 %
||T1||/||T2|| : 6.4785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.933110 |
| 1 3 | 3 2 | 82 | | 0.228847 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.037893 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.047536 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.049897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4477 %
Double Excitation Contribution : 2.5523 %
||T1||/||T2|| : 6.1790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.271491 |
| 1 3 | 3 2 | 82 | | 0.917708 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.033430 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.050296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031952
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3838316413 10.4445902623
2 0.4833000830 13.1512642462
3 0.6115920957 16.6422674949
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.956238906537635
@@ 3 2 -457.856770464834028
@@ 3 3 -457.728478452131242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2156 %
Double Excitation Contribution (+/-): 0.2143 % / 0.5700 %
||T1||/||T2|| : 11.2468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.967538 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028059 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.029462 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4277 %
Double Excitation Contribution (+/-): 0.1377 % / 0.4346 %
||T1||/||T2|| : 13.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.874635 |
| 1 3 | 3 2 | 82 | | 0.359638 |
| 1 3 | 5 2 | 84 | | 0.214128 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.016092 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.021337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2770 %
Double Excitation Contribution (+/-): 0.1836 % / 0.5394 %
||T1||/||T2|| : 11.7179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.425569 |
| 1 3 | 3 2 | 82 | | 0.858396 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.018285 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.017740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017006
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6216799439 16.9167718082
2 0.6241489995 16.9839582305
3 0.6965296776 18.9535366699
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.718390603931311
@@ 4 2 -457.715921548264930
@@ 4 3 -457.643540870231732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5785 %
Double Excitation Contribution : 2.4215 %
||T1||/||T2|| : 6.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.692501 |
| 3 2 | 1 2 | 31 | | 0.692486 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044888 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039471 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044889 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7081 %
Double Excitation Contribution : 2.2919 %
||T1||/||T2|| : 6.5293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688547 |
| 3 2 | 1 2 | 31 | | -0.688543 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036632 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036632 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036632 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9291 %
Double Excitation Contribution : 2.0709 %
||T1||/||T2|| : 6.8767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.690190 |
| 3 2 | 2 2 | 32 | | 0.690185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009208 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009207 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010214 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010214 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.008181 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.009205 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.025505 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.010310 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.007030 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.025505 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.007030 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.008847 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.014087 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.021093 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.015375 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021094 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015375 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.025506 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021092 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.007030 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015375 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.008181 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.008847 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.009205 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.014087 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.025505 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.021093 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.010311 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.007030 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.015375 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.008772 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009536 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.011762 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | -0.006271 |
| 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | 0.006096 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | -0.007481 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | 0.007481 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.008772 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.008772 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.009536 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009535 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.008772 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.009535 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.011762 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | -0.006271 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | 0.007481 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | 0.006096 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.011762 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.011762 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | -0.006271 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | 0.006271 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | -0.007481 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | 0.006096 |
| 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | -0.006096 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.014093 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014093 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.008281 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.006127 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.012746 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011281 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008974 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006846 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.009754 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.013037 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008820 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009918 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010572 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.008732 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.013037 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.006864 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.008820 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.017580 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.007000 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.006352 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009973 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007487 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.012746 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007861 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.014094 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.013039 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008820 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | 14436 | -0.006098 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009918 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014555 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.011200 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.012746 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.006313 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.006980 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.008770 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.008683 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | 15022 | 0.006798 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.012746 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | 0.006191 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | 17336 | 0.006098 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009918 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010572 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014093 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.008281 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009918 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.008733 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.013038 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.006864 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.008820 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.006128 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.012747 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.006980 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.008770 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.008683 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | 17922 | -0.006798 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.012746 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.009754 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014557 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.011200 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.012747 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.006313 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.017580 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009973 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007487 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | -0.006191 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011281 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.007000 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.006352 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008974 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006846 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.012746 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.005756
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6019348727 16.3794810907
2 0.6259691911 17.0334881622
3 0.6621190554 18.0171760085
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.738135675086312
@@ 4 2 -457.714101356711353
@@ 4 3 -457.677951492423688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3806 %
Double Excitation Contribution (+/-): 0.1527 % / 0.4667 %
||T1||/||T2|| : 12.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686888 |
| 3 2 | 1 2 | 31 | | 0.686884 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016663 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2758 %
Double Excitation Contribution (+/-): 0.1594 % / 0.5648 %
||T1||/||T2|| : 11.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.695402 |
| 3 2 | 1 2 | 31 | | -0.695400 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021304 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5387 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3584 %
||T1||/||T2|| : 14.6895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.684215 |
| 3 2 | 2 2 | 32 | | 0.684252 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004653 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004654 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005121 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.002805 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005120 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.002804 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004551 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003709 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006295 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.003135 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004235 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.011581 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003307 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.002782 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.002983 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004309 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.003355 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003710 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003671 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.008511 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006708 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004235 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.011580 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003671 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.008510 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003307 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006708 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.002783 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004551 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.002984 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003709 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006294 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004308 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.003134 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.003354 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003710 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.002995 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004699 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003559 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004594 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003560 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.004696 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.002994 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.004954 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.005970 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.004698 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.006080 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.004953 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.005661 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.002965 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003665 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003029 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004594 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.005071 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.005661 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.003291 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.002965 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003219 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004248 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003664 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003440 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004699 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003029 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005337 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.006884 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004046 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.002944 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004771 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006254 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005194 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003664 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003762 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005062 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003296 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.004208 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004334 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.003555 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006338 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003429 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003023 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004325 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.006775 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003298 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.003206 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004879 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003671 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003795 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | -0.003335 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003690 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004978 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004683 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004476 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.003175 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008180 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003853 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004206 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003017 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.003262 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003424 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004084 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.004104 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003298 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.002801 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | -0.003337 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003694 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005062 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003296 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005336 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.006884 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004046 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004978 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004475 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.004209 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004334 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003554 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.006337 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003429 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003022 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004325 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004684 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.002945 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006254 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003017 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.003262 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003424 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004084 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.004104 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003297 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003762 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008181 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003853 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004206 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004770 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.006774 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.003175 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004879 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003671 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.002801 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005193 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003298 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.003206 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003663 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.002717
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -458.3400705477970973
Iter. 1: Coupled cluster CCSD energy : -458.3534225730759317
Iter. 2: Coupled cluster CCSD energy : -458.3574168418848558
Iter. 3: Coupled cluster CCSD energy : -458.3573114967047104
Iter. 4: Coupled cluster CCSD energy : -458.3573047579195645
Iter. 5: Coupled cluster CCSD energy : -458.3573063039117983
Iter. 6: Coupled cluster CCSD energy : -458.3573061410356217
Iter. 7: Coupled cluster CCSD energy : -458.3573063574887669
Iter. 8: Coupled cluster CCSD energy : -458.3573063385401838
Iter. 9: Coupled cluster CCSD energy : -458.3573063373092964
CCSD energy converged to within 0.10D-07 is -458.357306337309
Final 2-norm of the CC vector function: 2.15892776D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0846309031
Total RSTAR energy: -458.3400705478
Total CCSD energy: -458.3573063373
+--------------------------------------------+
! 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: 22660
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 0.5680335096 15.4569780726
2 0.6169582973 16.7882892694
3 0.6567014377 17.8697551323
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.789272827754985
@@ 1 2 -457.740348040007746
@@ 1 3 -457.700604899617247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2683 %
Double Excitation Contribution : 5.7317 %
||T1||/||T2|| : 4.0555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.956097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.073176 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061898 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.061843 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061898 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9768 %
Double Excitation Contribution : 3.0232 %
||T1||/||T2|| : 5.6637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.690386 |
| 3 3 | 1 2 | 136 | | -0.690386 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052063 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5905 %
Double Excitation Contribution : 4.4095 %
||T1||/||T2|| : 4.6560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.655836 |
| 2 2 | 1 2 | 116 | | 0.477108 |
| 3 3 | 1 2 | 136 | | 0.477108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.042080 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.049612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041998
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.5497373479 14.9591141890
2 0.5720424799 15.5660677043
3 0.5989052716 16.2970414519
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.807568989384379
@@ 1 2 -457.785263857434813
@@ 1 3 -457.758401065671364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7081 %
Double Excitation Contribution (+/-): 0.2419 % / 1.0500 %
||T1||/||T2|| : 8.7409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.881051 |
| 1 1 | 3 5 | 87 | | 0.229082 |
| 2 2 | 1 2 | 116 | | -0.268999 |
| 3 3 | 1 2 | 136 | | -0.268999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.029157 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027785 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.028473 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027785 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.028473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2029 %
Double Excitation Contribution (+/-): 0.2222 % / 0.5749 %
||T1||/||T2|| : 11.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.277026 |
| 1 1 | 2 5 | 86 | | 0.286024 |
| 2 2 | 1 2 | 116 | | 0.578061 |
| 2 2 | 2 2 | 117 | | 0.254361 |
| 3 3 | 1 2 | 136 | | 0.578061 |
| 3 3 | 2 2 | 137 | | 0.254361 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1600 %
Double Excitation Contribution (+/-): 0.1452 % / 0.6949 %
||T1||/||T2|| : 10.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.685259 |
| 3 3 | 1 2 | 136 | | 0.685259 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.036721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.3948434684 10.7442373227
2 0.5177065761 14.0875125496
3 0.6287320725 17.1086699911
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.962462868862588
@@ 2 2 -457.839599761235036
@@ 2 3 -457.728574264766337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5073 %
Double Excitation Contribution : 3.4927 %
||T1||/||T2|| : 5.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.086557 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.059762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5754 %
Double Excitation Contribution : 3.4246 %
||T1||/||T2|| : 5.3104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925942 |
| 1 2 | 3 2 | 74 | | 0.228793 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.058765 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.057487 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1235 %
Double Excitation Contribution : 3.8765 %
||T1||/||T2|| : 4.9796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.271928 |
| 1 2 | 3 2 | 74 | | 0.908810 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.062254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.196085
Printed all double excitations greater than 0.039378
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.3822694343 10.4020804477
2 0.4804286138 13.0731275942
3 0.6074077945 16.5284068691
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.975036903038642
@@ 2 2 -457.876877723558664
@@ 2 3 -457.749898542777316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0458 %
Double Excitation Contribution (+/-): 0.2024 % / 0.7518 %
||T1||/||T2|| : 10.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032904 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.020461 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.030207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2225 %
Double Excitation Contribution (+/-): 0.1352 % / 0.6423 %
||T1||/||T2|| : 11.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.872709 |
| 1 2 | 3 2 | 74 | | 0.358850 |
| 1 2 | 5 2 | 76 | | 0.217009 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025520 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.017842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.1819 % / 0.8162 %
||T1||/||T2|| : 9.9595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.424363 |
| 1 2 | 3 2 | 74 | | 0.857070 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.021587 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.021066 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.021652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.3948434684 10.7442373227
2 0.5177065761 14.0875125496
3 0.6287320725 17.1086699911
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.962462868862588
@@ 3 2 -457.839599761234979
@@ 3 3 -457.728574264766337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5073 %
Double Excitation Contribution : 3.4927 %
||T1||/||T2|| : 5.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968090 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.059762 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.086557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5754 %
Double Excitation Contribution : 3.4246 %
||T1||/||T2|| : 5.3104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925942 |
| 1 3 | 3 2 | 82 | | 0.228793 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040467 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.057487 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.058765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1235 %
Double Excitation Contribution : 3.8765 %
||T1||/||T2|| : 4.9796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.271928 |
| 1 3 | 3 2 | 82 | | 0.908810 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.062254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.196085
Printed all double excitations greater than 0.039378
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.3822694343 10.4020804477
2 0.4804286138 13.0731275942
3 0.6074077945 16.5284068691
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.975036903038642
@@ 3 2 -457.876877723558664
@@ 3 3 -457.749898542777316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0458 %
Double Excitation Contribution (+/-): 0.2024 % / 0.7518 %
||T1||/||T2|| : 10.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965343 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.030207 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032904 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.020461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2225 %
Double Excitation Contribution (+/-): 0.1352 % / 0.6423 %
||T1||/||T2|| : 11.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.872709 |
| 1 3 | 3 2 | 82 | | 0.358850 |
| 1 3 | 5 2 | 84 | | 0.217009 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.017842 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.1819 % / 0.8162 %
||T1||/||T2|| : 9.9595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.424363 |
| 1 3 | 3 2 | 82 | | 0.857070 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.021066 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.021652 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.021587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.6169583817 16.7882915673
2 0.6192123235 16.8496244431
3 0.6888510348 18.7445901717
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.740347955560253
@@ 4 2 -457.738094013781790
@@ 4 3 -457.668455302497705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3399 %
Double Excitation Contribution : 3.6601 %
||T1||/||T2|| : 5.1305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688115 |
| 3 2 | 1 2 | 31 | | 0.688115 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.056736 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047045 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.056736 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196306
Printed all double excitations greater than 0.038263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5362 %
Double Excitation Contribution : 3.4638 %
||T1||/||T2|| : 5.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683646 |
| 3 2 | 1 2 | 31 | | -0.683646 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.043879 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043879 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.043879 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.043879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4910 %
Double Excitation Contribution : 3.5090 %
||T1||/||T2|| : 5.2438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.684582 |
| 3 2 | 2 2 | 32 | | 0.684580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009828 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009828 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009232 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009232 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.009975 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.011800 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.031733 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.013575 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009588 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031733 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009588 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.013235 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.019066 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029399 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.009366 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.018669 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029400 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018669 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031733 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029400 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009588 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018669 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.009975 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.013235 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.011800 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.019066 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.031733 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029400 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.013575 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.009366 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009588 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.018669 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.013472 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014511 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.014940 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.013472 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.013472 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.014511 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014511 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.013472 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.014511 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.014940 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.014940 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.014940 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.021274 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.021274 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.011599 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | -0.007631 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.018319 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011060 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008525 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010858 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007631 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022900 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011549 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.011326 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016709 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.013648 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.011763 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022900 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.009123 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.009443 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.011549 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.020501 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.007666 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010716 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007914 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.018319 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008461 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.021274 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007631 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022900 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011549 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.011326 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.022234 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016691 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.018319 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009324 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.007731 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009165 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.009790 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.018319 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.011326 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016709 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.021274 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.011599 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | -0.007631 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.011326 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.013648 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.011763 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022900 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009123 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.009443 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.011549 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.018319 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.007731 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009165 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.009790 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.018319 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010858 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.022234 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016691 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.018319 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009324 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.020501 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010716 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007914 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011060 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.007666 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008525 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.018319 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196460
Printed all double excitations greater than 0.007493
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5989051831 16.2970390430
2 0.6204766737 16.8840291605
3 0.6578947943 17.9022280174
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.758401154196463
@@ 4 2 -457.736829663642141
@@ 4 3 -457.699411543008637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1600 %
Double Excitation Contribution (+/-): 0.1452 % / 0.6948 %
||T1||/||T2|| : 10.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685259 |
| 3 2 | 1 2 | 31 | | 0.685259 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020182 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9439 %
Double Excitation Contribution (+/-): 0.1587 % / 0.8974 %
||T1||/||T2|| : 9.6791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694504 |
| 3 2 | 1 2 | 31 | | -0.694504 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026759 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2922 %
Double Excitation Contribution (+/-): 0.1056 % / 0.6022 %
||T1||/||T2|| : 11.8441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.683295 |
| 3 2 | 2 2 | 32 | | 0.683295 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005036 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005036 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005349 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.003451 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005349 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.003451 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005995 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.004062 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006768 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004046 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004043 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.015593 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004707 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003827 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004300 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003684 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004325 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004124 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003655 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004240 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.013280 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008561 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004043 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.015593 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004240 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.013280 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004707 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008561 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003826 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005996 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004300 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.004062 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003684 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006768 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004325 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004046 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004124 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003655 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003456 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005063 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003531 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004616 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003531 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.007510 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003456 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.007544 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006131 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.007509 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.003565 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.006673 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.007544 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.007471 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003382 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003977 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003712 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004616 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.004804 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.007471 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003382 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003392 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004390 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003977 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003508 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005063 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003712 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | 0.003592 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005633 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.010962 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.005803 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003853 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005115 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003532 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009202 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005453 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003923 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005887 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004469 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006409 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004537 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.006136 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004379 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.011751 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004630 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.004778 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.005954 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007609 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003499 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.004063 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005394 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.004019 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003475 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004417 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004077 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005889 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.003568 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.006787 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012263 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005358 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005751 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.003786 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003447 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004614 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.004866 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003676 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004077 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005887 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004469 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | 0.003592 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005633 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.010962 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.005803 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003853 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005889 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.006787 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006409 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004537 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.006136 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004379 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.011751 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004630 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.004778 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.005954 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.003568 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003532 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009202 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.003786 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003447 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004614 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.004866 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003676 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003475 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003923 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012263 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005358 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005751 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005115 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007609 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005394 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.004019 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005453 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003499 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.004063 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -458.3573063373092964
Iter. 1: Coupled cluster CC3 energy : -458.3650540364723156
Iter. 2: Coupled cluster CC3 energy : -458.3654222147672499
Iter. 3: Coupled cluster CC3 energy : -458.3655160011526277
Iter. 4: Coupled cluster CC3 energy : -458.3655184441918777
Iter. 5: Coupled cluster CC3 energy : -458.3655168770685009
Iter. 6: Coupled cluster CC3 energy : -458.3655171559470318
Iter. 7: Coupled cluster CC3 energy : -458.3655171874235634
Iter. 8: Coupled cluster CC3 energy : -458.3655171822921375
CC3 energy converged to within 0.10D-07 is -458.365517182292
Final 2-norm of the CC vector function: 3.41713113D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0846309031
Total RSTAR energy: -458.3573063373
Total CC3 energy: -458.3655171823
+--------------------------------------------+
! 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: 22660
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= 0.656701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5652009627 15.3799005516
2 0.6151194379 16.7382513601
3 0.6544939538 17.8096864399
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.800316219600745
@@ 1 2 -457.750397744376130
@@ 1 3 -457.711023228495435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8576 %
Double Excitation Contribution : 7.1424 %
||T1||/||T2|| : 3.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.949079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082739 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.073013 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069984 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.073013 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4874 %
Double Excitation Contribution : 3.5126 %
||T1||/||T2|| : 5.2411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.689006 |
| 3 3 | 1 2 | 136 | | -0.689006 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056634 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7695 %
Double Excitation Contribution : 5.2305 %
||T1||/||T2|| : 4.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.644283 |
| 2 2 | 1 2 | 116 | | 0.483318 |
| 3 3 | 1 2 | 136 | | 0.483318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.045940 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.057853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045740
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= 0.654494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565202 15.379921
2 0.615121 16.738289
3 0.654495 17.809719
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -457.711022042471996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8576 %
Double Excitation Contribution : 7.1424 %
||T1||/||T2|| : 3.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.949079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082739 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.073013 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069984 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.073013 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4874 %
Double Excitation Contribution : 3.5126 %
||T1||/||T2|| : 5.2411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.689006 |
| 3 3 | 1 2 | 136 | | -0.689006 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056634 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7695 %
Double Excitation Contribution : 5.2305 %
||T1||/||T2|| : 4.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.644283 |
| 2 2 | 1 2 | 116 | | 0.483318 |
| 3 3 | 1 2 | 136 | | 0.483318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.045940 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.057853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045740
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= 0.615121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565247 15.381162
2 0.615166 16.739524
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.750350976055643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8799 %
Double Excitation Contribution : 7.1201 %
||T1||/||T2|| : 3.6118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.949197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082598 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072801 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069865 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072801 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192748
Printed all double excitations greater than 0.053367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4948 %
Double Excitation Contribution : 3.5052 %
||T1||/||T2|| : 5.2468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.689034 |
| 3 3 | 1 2 | 136 | | -0.689034 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056555 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037445
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.565247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565303 15.382674
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.800214308322836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9072 %
Double Excitation Contribution : 7.0928 %
||T1||/||T2|| : 3.6192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.949335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082428 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072567 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069720 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072567 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192777
Printed all double excitations greater than 0.053265
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.598905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5481457162 14.9158036863
2 0.5713206206 15.5464249142
3 0.5976969747 16.2641620188
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.817371466103396
@@ 1 2 -457.794196561691820
@@ 1 3 -457.767820207623458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3611 %
Double Excitation Contribution (+/-): 0.3083 % / 1.3306 %
||T1||/||T2|| : 7.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.889839 |
| 1 1 | 3 5 | 87 | | 0.227991 |
| 2 2 | 1 2 | 116 | | -0.250805 |
| 3 3 | 1 2 | 136 | | -0.250805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.033446 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.033248 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.032562 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.033248 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.032562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0844 %
Double Excitation Contribution (+/-): 0.2634 % / 0.6522 %
||T1||/||T2|| : 10.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.256837 |
| 1 1 | 2 5 | 86 | | 0.279373 |
| 2 2 | 1 2 | 116 | | 0.587666 |
| 2 2 | 2 2 | 117 | | 0.247910 |
| 3 3 | 1 2 | 136 | | 0.587666 |
| 3 3 | 2 2 | 137 | | 0.247910 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.028010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0229 %
Double Excitation Contribution (+/-): 0.1682 % / 0.8089 %
||T1||/||T2|| : 10.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.685907 |
| 3 3 | 1 2 | 136 | | 0.685907 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.041448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019770
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= 0.597697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548144 14.915767
2 0.571321 15.546423
3 0.597697 16.264164
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -457.767820129974154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3611 %
Double Excitation Contribution (+/-): 0.3083 % / 1.3306 %
||T1||/||T2|| : 7.7470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.889846 |
| 1 1 | 3 5 | 87 | | 0.227994 |
| 2 2 | 1 2 | 116 | | -0.250791 |
| 3 3 | 1 2 | 136 | | -0.250791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.033446 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.033248 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.032562 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.033248 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.032562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0844 %
Double Excitation Contribution (+/-): 0.2634 % / 0.6522 %
||T1||/||T2|| : 10.4028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.256815 |
| 1 1 | 2 5 | 86 | | 0.279371 |
| 2 2 | 1 2 | 116 | | 0.587672 |
| 2 2 | 2 2 | 117 | | 0.247909 |
| 3 3 | 1 2 | 136 | | 0.587672 |
| 3 3 | 2 2 | 137 | | 0.247909 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.028010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0229 %
Double Excitation Contribution (+/-): 0.1682 % / 0.8089 %
||T1||/||T2|| : 10.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.685907 |
| 3 3 | 1 2 | 136 | | 0.685907 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.041448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019770
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= 0.571321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548164 14.916313
2 0.571340 15.546943
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.794177526582359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3643 %
Double Excitation Contribution (+/-): 0.3076 % / 1.3281 %
||T1||/||T2|| : 7.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.889821 |
| 1 1 | 3 5 | 87 | | 0.227946 |
| 2 2 | 1 2 | 116 | | -0.250900 |
| 3 3 | 1 2 | 136 | | -0.250900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.033409 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.033190 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.032530 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.033190 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.032530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0853 %
Double Excitation Contribution (+/-): 0.2630 % / 0.6516 %
||T1||/||T2|| : 10.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.256952 |
| 1 1 | 2 5 | 86 | | 0.279387 |
| 2 2 | 1 2 | 116 | | 0.587644 |
| 2 2 | 2 2 | 117 | | 0.247903 |
| 3 3 | 1 2 | 136 | | 0.587644 |
| 3 3 | 2 2 | 137 | | 0.247903 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019128
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548184 14.916842
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.817333297510970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3672 %
Double Excitation Contribution (+/-): 0.3069 % / 1.3258 %
||T1||/||T2|| : 7.7618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.889849 |
| 1 1 | 3 5 | 87 | | 0.227944 |
| 2 2 | 1 2 | 116 | | -0.250880 |
| 3 3 | 1 2 | 136 | | -0.250880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.033376 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.033137 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.032500 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.033137 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.032500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025556
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.628732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3928326514 10.6895202069
2 0.5161242068 14.0444540909
3 0.6270344053 17.0624741143
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.972684530911238
@@ 2 2 -457.849392975505168
@@ 2 3 -457.738482777036722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8411 %
Double Excitation Contribution : 4.1589 %
||T1||/||T2|| : 4.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.964859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.097070 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195797
Printed all double excitations greater than 0.040787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0989 %
Double Excitation Contribution : 3.9011 %
||T1||/||T2|| : 4.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925150 |
| 1 2 | 3 2 | 74 | | 0.225116 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065768 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.063126 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5121 %
Double Excitation Contribution : 4.4879 %
||T1||/||T2|| : 4.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.266279 |
| 1 2 | 3 2 | 74 | | 0.907072 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.068270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042369
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= 0.627034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392833 10.689539
2 0.516126 14.044490
3 0.627035 17.062502
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.738481751870950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8411 %
Double Excitation Contribution : 4.1589 %
||T1||/||T2|| : 4.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.964859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.097070 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195797
Printed all double excitations greater than 0.040787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0989 %
Double Excitation Contribution : 3.9011 %
||T1||/||T2|| : 4.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925150 |
| 1 2 | 3 2 | 74 | | 0.225115 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065768 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.063126 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5121 %
Double Excitation Contribution : 4.4879 %
||T1||/||T2|| : 4.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.266276 |
| 1 2 | 3 2 | 74 | | 0.907073 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.068270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042369
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= 0.516126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392934 10.692275
2 0.516238 14.047558
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= 0.516238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392934 10.692274
2 0.516238 14.047555
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 -457.849279011285603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8703 %
Double Excitation Contribution : 4.1297 %
||T1||/||T2|| : 4.8182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096569 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1164 %
Double Excitation Contribution : 3.8836 %
||T1||/||T2|| : 4.9749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925263 |
| 1 2 | 3 2 | 74 | | 0.225079 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065494 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062907 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039414
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393042 10.695212
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393042 10.695211
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -457.972475410393145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8993 %
Double Excitation Contribution : 4.1007 %
||T1||/||T2|| : 4.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096076 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040500
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.607408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3807848950 10.3616840798
2 0.4796928724 13.0531070549
3 0.6061681060 16.4946732282
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.984732287269594
@@ 2 2 -457.885824309846157
@@ 2 3 -457.759349076291699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.2505 % / 0.8940 %
||T1||/||T2|| : 9.2942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.964911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037038 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024418 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1123 %
Double Excitation Contribution (+/-): 0.1567 % / 0.7310 %
||T1||/||T2|| : 10.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.874814 |
| 1 2 | 3 2 | 74 | | 0.355635 |
| 1 2 | 5 2 | 76 | | 0.215299 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028345 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2210 % / 0.9588 %
||T1||/||T2|| : 9.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.420476 |
| 1 2 | 3 2 | 74 | | 0.858192 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.023636 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023610 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
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= 0.606168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380784 10.361667
2 0.479693 13.053111
3 0.606168 16.494663
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.759349445077987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.2505 % / 0.8940 %
||T1||/||T2|| : 9.2942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.964911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037038 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024418 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1123 %
Double Excitation Contribution (+/-): 0.1567 % / 0.7310 %
||T1||/||T2|| : 10.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.874815 |
| 1 2 | 3 2 | 74 | | 0.355634 |
| 1 2 | 5 2 | 76 | | 0.215298 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028345 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2210 % / 0.9588 %
||T1||/||T2|| : 9.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.420473 |
| 1 2 | 3 2 | 74 | | 0.858194 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.023636 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023610 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
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= 0.479693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380881 10.364286
2 0.479794 13.055855
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= 0.479794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380881 10.364287
2 0.479794 13.055854
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 -457.885723346488192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8649 %
Double Excitation Contribution (+/-): 0.2480 % / 0.8871 %
||T1||/||T2|| : 9.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.964973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.036814 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024192 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1169 %
Double Excitation Contribution (+/-): 0.1557 % / 0.7274 %
||T1||/||T2|| : 10.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.874860 |
| 1 2 | 3 2 | 74 | | 0.355630 |
| 1 2 | 5 2 | 76 | | 0.215265 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028217 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018795
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380954 10.366295
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 -457.984562822066664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8714 %
Double Excitation Contribution (+/-): 0.2463 % / 0.8822 %
||T1||/||T2|| : 9.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.036657 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024033 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021247
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.628732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3928326514 10.6895202069
2 0.5161242068 14.0444540909
3 0.6270344053 17.0624741143
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.972684530911295
@@ 3 2 -457.849392975505168
@@ 3 3 -457.738482777036722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8411 %
Double Excitation Contribution : 4.1589 %
||T1||/||T2|| : 4.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.964859 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069936 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.097070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195797
Printed all double excitations greater than 0.040787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0989 %
Double Excitation Contribution : 3.9011 %
||T1||/||T2|| : 4.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925150 |
| 1 3 | 3 2 | 82 | | 0.225116 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046601 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.063126 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5121 %
Double Excitation Contribution : 4.4879 %
||T1||/||T2|| : 4.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.266279 |
| 1 3 | 3 2 | 82 | | 0.907072 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.068270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042369
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= 0.627034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392833 10.689539
2 0.516126 14.044490
3 0.627035 17.062502
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.738481751870950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8411 %
Double Excitation Contribution : 4.1589 %
||T1||/||T2|| : 4.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.964859 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069936 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.097070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195797
Printed all double excitations greater than 0.040787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0989 %
Double Excitation Contribution : 3.9011 %
||T1||/||T2|| : 4.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925150 |
| 1 3 | 3 2 | 82 | | 0.225115 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046601 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.063126 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5121 %
Double Excitation Contribution : 4.4879 %
||T1||/||T2|| : 4.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.266276 |
| 1 3 | 3 2 | 82 | | 0.907073 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.068270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042369
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= 0.516126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392934 10.692275
2 0.516238 14.047558
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= 0.516238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392934 10.692274
2 0.516238 14.047555
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 -457.849279011285603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8703 %
Double Excitation Contribution : 4.1297 %
||T1||/||T2|| : 4.8182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965015 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069441 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1164 %
Double Excitation Contribution : 3.8836 %
||T1||/||T2|| : 4.9749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925263 |
| 1 3 | 3 2 | 82 | | 0.225079 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046348 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062907 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039414
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393042 10.695212
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393042 10.695211
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -457.972475410393145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8993 %
Double Excitation Contribution : 4.1007 %
||T1||/||T2|| : 4.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965168 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068950 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040500
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.607408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3807848950 10.3616840798
2 0.4796928724 13.0531070549
3 0.6061681060 16.4946732282
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.984732287269651
@@ 3 2 -457.885824309846214
@@ 3 3 -457.759349076291699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.2505 % / 0.8940 %
||T1||/||T2|| : 9.2942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.964911 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035245 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037038 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1123 %
Double Excitation Contribution (+/-): 0.1567 % / 0.7310 %
||T1||/||T2|| : 10.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.874814 |
| 1 3 | 3 2 | 82 | | 0.355635 |
| 1 3 | 5 2 | 84 | | 0.215299 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020412 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2210 % / 0.9588 %
||T1||/||T2|| : 9.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.420476 |
| 1 3 | 3 2 | 82 | | 0.858192 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023610 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024244 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
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= 0.606168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380784 10.361667
2 0.479693 13.053111
3 0.606168 16.494663
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.759349445078044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.2505 % / 0.8940 %
||T1||/||T2|| : 9.2942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.964911 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035245 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037038 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1123 %
Double Excitation Contribution (+/-): 0.1567 % / 0.7310 %
||T1||/||T2|| : 10.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.874815 |
| 1 3 | 3 2 | 82 | | 0.355634 |
| 1 3 | 5 2 | 84 | | 0.215298 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020412 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2210 % / 0.9588 %
||T1||/||T2|| : 9.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.420473 |
| 1 3 | 3 2 | 82 | | 0.858194 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023610 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024244 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
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= 0.479693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380881 10.364286
2 0.479794 13.055855
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= 0.479794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380881 10.364287
2 0.479794 13.055854
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 -457.885723346488248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8649 %
Double Excitation Contribution (+/-): 0.2480 % / 0.8871 %
||T1||/||T2|| : 9.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.964973 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034974 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.036814 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1169 %
Double Excitation Contribution (+/-): 0.1557 % / 0.7274 %
||T1||/||T2|| : 10.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.874860 |
| 1 3 | 3 2 | 82 | | 0.355630 |
| 1 3 | 5 2 | 84 | | 0.215265 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020296 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018795
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380954 10.366295
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 -457.984562822066721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8714 %
Double Excitation Contribution (+/-): 0.2463 % / 0.8822 %
||T1||/||T2|| : 9.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965011 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034785 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.036657 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021247
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.688851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6150836933 16.7372786983
2 0.6175262431 16.8037438594
3 0.6882351230 18.7278303595
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.750433489040688
@@ 4 2 -457.747990939241276
@@ 4 3 -457.677282059263348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7161 %
Double Excitation Contribution : 4.2839 %
||T1||/||T2|| : 4.7269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686248 |
| 3 2 | 1 2 | 31 | | 0.686248 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060592 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052331 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060592 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195669
Printed all double excitations greater than 0.041395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9690 %
Double Excitation Contribution : 4.0310 %
||T1||/||T2|| : 4.8793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.682213 |
| 3 2 | 1 2 | 31 | | -0.682213 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049278 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049278 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049278 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1337 %
Double Excitation Contribution : 3.8663 %
||T1||/||T2|| : 4.9864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.683851 |
| 3 2 | 2 2 | 32 | | 0.683851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009995 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009995 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009518 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009518 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.010655 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.012463 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033302 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014187 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009768 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033302 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009768 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.014578 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.020770 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031337 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.009879 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019003 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031337 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019003 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033302 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031337 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009768 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019003 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.010655 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.014578 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.012463 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.020770 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033302 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031337 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014187 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.009879 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009768 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019003 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.015237 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015679 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.015577 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.015237 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.015237 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015679 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015679 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.015237 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015679 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.015577 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.015577 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.015577 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022404 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022404 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.012226 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.018451 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011646 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008671 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011146 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024557 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011722 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012573 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017479 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.015140 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.012595 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024557 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.009642 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.009955 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.011722 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021612 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.007893 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.011041 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.008105 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.018451 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008605 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022404 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024557 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011722 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012573 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023888 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017406 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.018451 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009453 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008260 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009697 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010317 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.018451 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012573 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017479 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022404 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.012226 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012573 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.015140 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.012595 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024557 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009642 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.009955 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.011722 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.018451 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008260 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009697 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010317 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.018451 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011146 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023888 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017406 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.018451 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009453 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021612 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.011041 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.008105 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011646 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.007893 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008671 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.018451 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196096
Printed all double excitations greater than 0.007865
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= 0.688235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615084 16.737293
2 0.617527 16.803755
3 0.688236 18.727843
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -457.677281584005300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7161 %
Double Excitation Contribution : 4.2839 %
||T1||/||T2|| : 4.7269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686248 |
| 3 2 | 1 2 | 31 | | 0.686248 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060592 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052331 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060592 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195669
Printed all double excitations greater than 0.041395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9690 %
Double Excitation Contribution : 4.0310 %
||T1||/||T2|| : 4.8793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.682213 |
| 3 2 | 1 2 | 31 | | -0.682213 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049278 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049278 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049278 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1337 %
Double Excitation Contribution : 3.8663 %
||T1||/||T2|| : 4.9864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.683851 |
| 3 2 | 2 2 | 32 | | 0.683851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009995 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009995 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009518 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009518 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.010655 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.012463 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033302 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014187 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009768 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033302 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009768 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.014578 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.020770 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031337 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.009879 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019003 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031337 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019003 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033302 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031337 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009768 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019003 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.010655 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.014578 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.012463 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.020770 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033302 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031337 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014187 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.009879 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009768 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019003 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.015237 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015679 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.015577 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.015237 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.015237 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015679 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015679 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.015237 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015679 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.015577 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.015577 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.015577 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022404 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022404 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.012226 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.018451 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011646 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008671 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011146 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024557 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011722 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012573 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017479 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.015140 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.012595 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024557 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.009642 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.009955 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.011722 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021612 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.007893 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.011041 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.008105 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.018451 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008605 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022404 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024557 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011722 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012573 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023888 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017406 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.018451 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009453 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008260 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009697 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010317 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.018451 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012573 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017479 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022404 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.012226 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012573 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.015140 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.012595 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024557 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009642 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.009955 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.011722 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.018451 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008260 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009697 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010317 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.018451 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011146 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023888 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017406 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.018451 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009453 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021612 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.011041 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.008105 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011646 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.007893 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008671 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.018451 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196096
Printed all double excitations greater than 0.007865
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= 0.617527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615163 16.739427
2 0.617591 16.805508
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.747926108195600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7329 %
Double Excitation Contribution : 4.2671 %
||T1||/||T2|| : 4.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686309 |
| 3 2 | 1 2 | 31 | | 0.686309 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060480 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052193 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060480 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9822 %
Double Excitation Contribution : 4.0178 %
||T1||/||T2|| : 4.8876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.682264 |
| 3 2 | 1 2 | 31 | | -0.682264 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049147 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049147 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049147 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040089
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615165 16.739480
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.750352580970514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7329 %
Double Excitation Contribution : 4.2671 %
||T1||/||T2|| : 4.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686309 |
| 3 2 | 1 2 | 31 | | 0.686309 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060480 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052193 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060480 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041314
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.657895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5976475410 16.2628168590
2 0.6189991184 16.8438228367
3 0.6578460558 17.9009017743
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.767869641340042
@@ 4 2 -457.746518063881979
@@ 4 3 -457.707671126533626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.1687 % / 0.8112 %
||T1||/||T2|| : 10.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685897 |
| 3 2 | 1 2 | 31 | | 0.685897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022856 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7429 %
Double Excitation Contribution (+/-): 0.1904 % / 1.0667 %
||T1||/||T2|| : 8.8627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694244 |
| 3 2 | 1 2 | 31 | | -0.694244 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028857 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2148 %
Double Excitation Contribution (+/-): 0.1180 % / 0.6672 %
||T1||/||T2|| : 11.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.684339 |
| 3 2 | 2 2 | 32 | | 0.684339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005164 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005164 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005501 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005501 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006278 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.004384 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.007119 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004175 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004189 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016403 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004813 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004285 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004656 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004145 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004682 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004339 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003784 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004472 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014192 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008725 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004189 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016403 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004472 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014192 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004813 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008725 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004285 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006278 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004656 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.004384 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004145 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.007119 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004682 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004175 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004339 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003784 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003714 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005161 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003625 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004740 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003625 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.008633 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003714 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.008224 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006930 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.008633 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.004136 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.007435 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.008224 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.007853 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004047 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003775 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004740 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.005129 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.007853 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004565 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004047 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003623 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005161 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003775 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | 0.003803 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005924 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011617 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006120 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003968 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005426 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003668 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009288 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005712 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004045 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.006506 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004444 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007095 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004994 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.006555 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004732 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012638 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004908 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.005019 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006059 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008057 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003572 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.004169 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005561 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.004112 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004491 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | -0.003667 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004571 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.006546 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004073 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007590 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013337 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005656 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005821 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004060 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003656 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004880 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005141 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003748 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | -0.003667 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004571 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.006506 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004444 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | 0.003803 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005924 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011617 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006120 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003968 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.006546 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007590 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007095 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004994 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.006555 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004732 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012638 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004908 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.005019 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006059 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004073 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003668 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009288 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004060 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003656 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004880 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005141 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003748 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004045 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013337 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005656 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005821 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005426 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008057 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005561 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.004112 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005712 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003572 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.004169 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.003544
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= 0.657846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597648 16.262817
2 0.618999 16.843823
3 0.657846 17.900902
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -457.707671111911225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.1687 % / 0.8112 %
||T1||/||T2|| : 10.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685897 |
| 3 2 | 1 2 | 31 | | 0.685897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022856 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7429 %
Double Excitation Contribution (+/-): 0.1904 % / 1.0667 %
||T1||/||T2|| : 8.8627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694244 |
| 3 2 | 1 2 | 31 | | -0.694244 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028857 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2148 %
Double Excitation Contribution (+/-): 0.1180 % / 0.6672 %
||T1||/||T2|| : 11.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.684339 |
| 3 2 | 2 2 | 32 | | 0.684339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005164 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005164 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005501 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005501 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006278 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.004384 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.007119 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004175 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004189 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016403 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004813 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004285 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004656 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004145 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004682 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004339 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003784 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004472 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014192 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008725 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004189 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016403 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004472 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014192 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004813 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008725 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004285 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006278 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004656 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.004384 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004145 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.007119 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004682 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004175 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004339 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003784 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003714 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005161 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003625 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004740 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003625 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.008633 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003714 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.008224 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006930 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.008633 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.004136 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.007435 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.008224 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.007853 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004047 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003775 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004740 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.005129 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.007853 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004565 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004047 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003623 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005161 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003775 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | 0.003803 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005924 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011617 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006120 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003968 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005426 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003668 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009288 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005712 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004045 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.006506 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004444 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007095 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004994 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.006555 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004732 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012638 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004908 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.005019 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006059 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008057 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003572 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.004169 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005561 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.004112 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004491 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | -0.003667 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004571 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.006546 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004073 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007590 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013337 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005656 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005821 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004060 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003656 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004880 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005141 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003748 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | -0.003667 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004571 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.006506 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004444 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | 0.003803 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005924 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011617 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006120 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003968 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.006546 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007590 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007095 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004994 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.006555 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004732 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012638 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004908 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.005019 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006059 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004073 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003668 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009288 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004060 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003656 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004880 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005141 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003748 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004045 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013337 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005656 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005821 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005426 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008057 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005561 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.004112 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005712 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003572 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.004169 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.003544
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= 0.618999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597680 16.263703
2 0.619040 16.844941
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.746476963364046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0218 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8098 %
||T1||/||T2|| : 10.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685905 |
| 3 2 | 1 2 | 31 | | 0.685905 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022823 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7460 %
Double Excitation Contribution (+/-): 0.1900 % / 1.0640 %
||T1||/||T2|| : 8.8739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.694257 |
| 3 2 | 1 2 | 31 | | -0.694257 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028820 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022396
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.597680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597681 16.263739
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.767835746346520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0218 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8098 %
||T1||/||T2|| : 10.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685905 |
| 3 2 | 1 2 | 31 | | 0.685905 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022823 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019781
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.0846309031
Total MP2 energy: -458.3393092755
Total CC2 energy: -458.3400705478
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5748917 | 15.64360 | 126174.143 | 96.05 |
| ^1A1 | 2 | 0.6216799 | 16.91677 | 136442.974 | 98.00 |
| ^1A1 | 3 | 0.6634755 | 18.05409 | 145616.032 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5545016 | 15.08876 | 121699.032 | 99.11 |
| ^3A1 | 2 | 0.5750902 | 15.64900 | 126217.714 | 99.36 |
| ^3A1 | 3 | 0.6019342 | 16.37946 | 132109.290 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3965924 | 10.79183 | 87041.978 | 97.30 |
| ^1B1 | 2 | 0.5219297 | 14.20243 | 114550.317 | 97.67 |
| ^1B1 | 3 | 0.6342317 | 17.25832 | 139197.764 | 97.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3838316 | 10.44459 | 84241.307 | 99.22 |
| ^3B1 | 2 | 0.4833001 | 13.15126 | 106072.107 | 99.43 |
| ^3B1 | 3 | 0.6115921 | 16.64227 | 134228.949 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3965924 | 10.79183 | 87041.978 | 97.30 |
| ^1B2 | 2 | 0.5219297 | 14.20243 | 114550.317 | 97.67 |
| ^1B2 | 3 | 0.6342317 | 17.25832 | 139197.764 | 97.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3838316 | 10.44459 | 84241.307 | 99.22 |
| ^3B2 | 2 | 0.4833001 | 13.15126 | 106072.107 | 99.43 |
| ^3B2 | 3 | 0.6115921 | 16.64227 | 134228.949 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6216799 | 16.91677 | 136442.975 | 97.58 |
| ^1A2 | 2 | 0.6241490 | 16.98396 | 136984.870 | 97.71 |
| ^1A2 | 3 | 0.6965297 | 18.95354 | 152870.593 | 97.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6019349 | 16.37948 | 132109.433 | 99.38 |
| ^3A2 | 2 | 0.6259692 | 17.03349 | 137384.356 | 99.28 |
| ^3A2 | 3 | 0.6621191 | 18.01718 | 145318.334 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.7651788487
2 ^1A1 -457.7183906102
3 ^1A1 -457.6765950818
1 ^3A1 -457.7855689516
2 ^3A1 -457.7649803227
3 ^3A1 -457.7381363258
1 ^1B1 -457.9434781109
2 ^1B1 -457.8181408937
3 ^1B1 -457.7058388625
1 ^3B1 -457.9562389065
2 ^3B1 -457.8567704648
3 ^3B1 -457.7284784521
1 ^1B2 -457.9434781109
2 ^1B2 -457.8181408937
3 ^1B2 -457.7058388625
1 ^3B2 -457.9562389065
2 ^3B2 -457.8567704648
3 ^3B2 -457.7284784521
1 ^1A2 -457.7183906039
2 ^1A2 -457.7159215483
3 ^1A2 -457.6435408702
1 ^3A2 -457.7381356751
2 ^3A2 -457.7141013567
3 ^3A2 -457.6779514924
Total SCF energy: -458.0846309031
Total RSTAR energy: -458.3400705478
Total CCSD energy: -458.3573063373
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5680335 | 15.45698 | 124668.944 | 94.27 |
| ^1A1 | 2 | 0.6169583 | 16.78829 | 135406.694 | 96.98 |
| ^1A1 | 3 | 0.6567014 | 17.86976 | 144129.305 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5497373 | 14.95911 | 120653.401 | 98.71 |
| ^3A1 | 2 | 0.5720425 | 15.56607 | 125548.811 | 99.20 |
| ^3A1 | 3 | 0.5989053 | 16.29704 | 131444.513 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3948435 | 10.74424 | 86658.124 | 96.51 |
| ^1B1 | 2 | 0.5177066 | 14.08751 | 113623.459 | 96.58 |
| ^1B1 | 3 | 0.6287321 | 17.10867 | 137990.739 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3822694 | 10.40208 | 83898.442 | 99.05 |
| ^3B1 | 2 | 0.4804286 | 13.07313 | 105441.892 | 99.22 |
| ^3B1 | 3 | 0.6074078 | 16.52841 | 133310.601 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3948435 | 10.74424 | 86658.124 | 96.51 |
| ^1B2 | 2 | 0.5177066 | 14.08751 | 113623.459 | 96.58 |
| ^1B2 | 3 | 0.6287321 | 17.10867 | 137990.739 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3822694 | 10.40208 | 83898.442 | 99.05 |
| ^3B2 | 2 | 0.4804286 | 13.07313 | 105441.892 | 99.22 |
| ^3B2 | 3 | 0.6074078 | 16.52841 | 133310.601 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6169584 | 16.78829 | 135406.712 | 96.34 |
| ^1A2 | 2 | 0.6192123 | 16.84962 | 135901.395 | 96.54 |
| ^1A2 | 3 | 0.6888510 | 18.74459 | 151185.326 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5989052 | 16.29704 | 131444.493 | 99.16 |
| ^3A2 | 2 | 0.6204767 | 16.88403 | 136178.888 | 98.94 |
| ^3A2 | 3 | 0.6578948 | 17.90223 | 144391.216 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.7892728278
2 ^1A1 -457.7403480400
3 ^1A1 -457.7006048996
1 ^3A1 -457.8075689894
2 ^3A1 -457.7852638574
3 ^3A1 -457.7584010657
1 ^1B1 -457.9624628689
2 ^1B1 -457.8395997612
3 ^1B1 -457.7285742648
1 ^3B1 -457.9750369030
2 ^3B1 -457.8768777236
3 ^3B1 -457.7498985428
1 ^1B2 -457.9624628689
2 ^1B2 -457.8395997612
3 ^1B2 -457.7285742648
1 ^3B2 -457.9750369030
2 ^3B2 -457.8768777236
3 ^3B2 -457.7498985428
1 ^1A2 -457.7403479556
2 ^1A2 -457.7380940138
3 ^1A2 -457.6684553025
1 ^3A2 -457.7584011542
2 ^3A2 -457.7368296636
3 ^3A2 -457.6994115430
Total SCF energy: -458.0846309031
Total RSTAR energy: -458.3573063373
Total CC3 energy: -458.3655171823
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5653029 | 15.38267 | 124069.639 | 92.91 |
| ^1A1 | 2 | 0.6151662 | 16.73952 | 135013.375 | 96.49 |
| ^1A1 | 3 | 0.6544951 | 17.80972 | 143645.078 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5481839 | 14.91684 | 120312.455 | 98.37 |
| ^3A1 | 2 | 0.5713397 | 15.54694 | 125394.559 | 99.09 |
| ^3A1 | 3 | 0.5976971 | 16.26416 | 131179.339 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3930418 | 10.69521 | 86262.697 | 95.90 |
| ^1B1 | 2 | 0.5162382 | 14.04756 | 113301.181 | 96.12 |
| ^1B1 | 3 | 0.6270354 | 17.06250 | 137618.369 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3809544 | 10.36630 | 83609.817 | 98.87 |
| ^3B1 | 2 | 0.4797938 | 13.05585 | 105302.574 | 99.12 |
| ^3B1 | 3 | 0.6061677 | 16.49466 | 133038.439 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3930418 | 10.69521 | 86262.697 | 95.90 |
| ^1B2 | 2 | 0.5162382 | 14.04756 | 113301.181 | 96.12 |
| ^1B2 | 3 | 0.6270354 | 17.06250 | 137618.369 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3809544 | 10.36630 | 83609.817 | 98.87 |
| ^3B2 | 2 | 0.4797938 | 13.05585 | 105302.574 | 99.12 |
| ^3B2 | 3 | 0.6061677 | 16.49466 | 133038.439 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6151646 | 16.73948 | 135013.023 | 95.73 |
| ^1A2 | 2 | 0.6175911 | 16.80551 | 135545.572 | 95.98 |
| ^1A2 | 3 | 0.6882356 | 18.72784 | 151050.253 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5976814 | 16.26374 | 131175.912 | 99.02 |
| ^3A2 | 2 | 0.6190402 | 16.84494 | 135863.623 | 98.75 |
| ^3A2 | 3 | 0.6578461 | 17.90090 | 144380.522 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.8002143083
2 ^1A1 -457.7503509761
3 ^1A1 -457.7110220425
1 ^3A1 -457.8173332975
2 ^3A1 -457.7941775266
3 ^3A1 -457.7678201300
1 ^1B1 -457.9724754104
2 ^1B1 -457.8492790113
3 ^1B1 -457.7384817519
1 ^3B1 -457.9845628221
2 ^3B1 -457.8857233465
3 ^3B1 -457.7593494451
1 ^1B2 -457.9724754104
2 ^1B2 -457.8492790113
3 ^1B2 -457.7384817519
1 ^3B2 -457.9845628221
2 ^3B2 -457.8857233465
3 ^3B2 -457.7593494451
1 ^1A2 -457.7503525810
2 ^1A2 -457.7479261082
3 ^1A2 -457.6772815840
1 ^3A2 -457.7678357463
2 ^3A2 -457.7464769634
3 ^3A2 -457.7076711119
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4047.800 1024.982
Date and time (Linux) : Thu Jan 16 09:06:41 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 7 minutes 28 seconds
Total wall time used in DALTON: 17 minutes 5 seconds
Date and time (Linux) : Thu Jan 16 09:06:41 2020
Host name : nazare094.cluster
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