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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-24.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 09:30:53 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 2.400
*******************************************************************
*********** 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 0.06723189 Isotope 1
1 : 0.00000000 0.00000000 -2.33276811 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3327681116
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.580048 0.000000 1.000000 0.000000
IC 1.580048 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 319850.47 MHz ( 10.669063 cm-1)
@ Nuclear repulsion energy : 7.083333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.18982601 -3.02423587 -10.08776500
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 0.58 seconds
Total CPU time used in HERMIT: 0.63 seconds
Total wall time used in HERMIT: 0.23 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
-104.884348 -10.688110 -8.072904 -2.491484 -0.694605
-0.282172 -0.222224 -0.121294 -0.019006
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 09:30:54 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 -460.013813068 1.36D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003486
@ MULPOP H 0.15; Cl -0.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.100406680 2.76D-01 -8.66D-02 5 2 2 0
Virial theorem: -V/T = 1.999329
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.106366535 7.60D-02 -5.96D-03 5 2 2 0
Virial theorem: -V/T = 2.000310
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.107004545 2.03D-02 -6.38D-04 5 2 2 0
Virial theorem: -V/T = 2.000043
@ MULPOP H 0.14; Cl -0.14;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.107082119 3.98D-03 -7.76D-05 5 2 2 0
Virial theorem: -V/T = 2.000069
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.107084945 9.88D-04 -2.83D-06 5 2 2 0
Virial theorem: -V/T = 2.000070
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.107085071 2.26D-04 -1.26D-07 5 2 2 0
Virial theorem: -V/T = 2.000073
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.107085080 4.44D-05 -8.82D-09 5 2 2 0
Virial theorem: -V/T = 2.000072
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.107085080 3.41D-06 -2.68D-10 5 2 2 0
Virial theorem: -V/T = 2.000072
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -460.107085080 5.24D-07 -7.96D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.107085080485 5.24D-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 -104.84963807 -10.57367529 -8.04085211 -1.11692183 -0.62503380
0.12187829 0.31089472 0.37989552 0.55251015 0.65787051
0.91247405 1.43930393 1.49867053 1.72972575 2.05412229
2.23615896 2.30583111 2.33781055 3.16765783 3.58337196
4.16080129 4.56508392 4.93988830 5.02947373 6.38579950
2 B1 -8.03863585 -0.47590532 0.43295285 0.56556763 1.07819274
1.73168588 2.19368885 2.40748087 2.59504929 3.94697528
4.30342065 4.47244078
3 B2 -8.03863585 -0.47590532 0.43295285 0.56556763 1.07819274
1.73168588 2.19368885 2.40748087 2.59504929 3.94697528
4.30342065 4.47244078
4 A2 0.65787051 2.23615896 2.33781055 3.58337196
E(LUMO) : 0.12187829 au (symmetry 1)
- E(HOMO) : -0.47590532 au (symmetry 2)
------------------------------------------
gap : 0.59778362 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.107085080485
@ Nuclear repulsion: 7.083333333333
@ Electronic energy: -467.190418413818
@ Final gradient norm: 0.000000524165
Date and time (Linux) : Thu Jan 16 09:30:54 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0014 0.0018 -0.3733 0.6398 -0.4049 0.0236
2 H :s 0.0000 -0.0010 -0.0022 0.0904 -0.0400 0.2062 -1.6008
3 H :s -0.0000 -0.0001 -0.0006 0.1278 -0.1692 -1.8463 0.7832
4 H :pz 0.0000 0.0000 -0.0000 -0.0118 0.0128 0.0134 -0.0131
5 H :pz 0.0000 -0.0003 -0.0008 -0.0176 0.0271 -0.0842 0.0561
6 H :dxx 0.0000 0.0000 0.0000 -0.0005 -0.0019 -0.0138 0.0684
7 H :dyy 0.0000 0.0000 0.0000 -0.0005 -0.0019 -0.0138 0.0684
8 H :dzz 0.0000 -0.0001 -0.0002 -0.0033 0.0017 -0.0272 0.0644
9 Cl :s -1.0000 -0.0007 -0.0001 0.0017 0.0004 -0.0156 -0.0058
10 Cl :s 0.0001 0.9949 -0.0038 0.0183 -0.0045 -0.0916 -0.0205
11 Cl :s 0.0004 -0.0105 0.0033 -0.8917 -0.2994 0.0923 0.0272
12 Cl :s -0.0000 0.0049 0.0008 -0.0050 0.0086 -0.1676 -0.1942
13 Cl :s -0.0002 -0.0028 -0.0008 0.0224 -0.1670 1.8901 0.9556
14 Cl :pz 0.0000 -0.0045 -1.0066 -0.0160 0.0362 0.1513 0.2228
15 Cl :pz -0.0001 -0.0027 -0.0251 0.0618 -0.6766 0.1370 0.6174
16 Cl :pz -0.0000 0.0003 0.0088 0.0131 -0.0353 -0.2271 -0.3262
17 Cl :pz 0.0000 0.0013 0.0112 -0.0133 0.0531 -1.0673 -1.0834
18 Cl :dxx -0.0001 0.0010 -0.0005 0.0009 -0.0097 -0.0105 0.0018
19 Cl :dyy -0.0001 0.0010 -0.0005 0.0009 -0.0097 -0.0105 0.0018
20 Cl :dzz -0.0001 0.0016 0.0000 -0.0127 0.0266 -0.0351 -0.1004
21 Cl :dxx -0.0000 0.0021 -0.0002 -0.0016 -0.0004 -0.1449 -0.0967
22 Cl :dyy -0.0000 0.0021 -0.0002 -0.0016 -0.0004 -0.1449 -0.0967
23 Cl :dzz -0.0000 0.0019 0.0003 -0.0086 0.0300 -0.1199 -0.2509
24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0007 0.0011 -0.0255 -0.0435
25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0007 0.0011 -0.0255 -0.0435
26 Cl :fzzz 0.0000 0.0001 0.0017 0.0029 -0.0064 -0.0355 -0.0321
Orbital 8 9 10 11 12 13 14
1 H :s -0.0729 -0.4334 -0.0000 -0.6880 1.3973 1.6695 4.5907
2 H :s 0.1967 0.2939 -0.0000 1.9699 2.0288 0.2580 -5.8423
3 H :s -0.6331 2.6962 -0.0000 -0.0043 -0.0196 0.9032 -1.9180
4 H :pz -0.0090 0.0078 -0.0000 0.0437 -0.0449 -0.0522 0.1043
5 H :pz 0.1217 0.5554 -0.0000 -0.5160 2.3932 1.7935 -1.2147
6 H :dxx -0.0017 -0.0087 -0.0043 -0.0743 0.0519 0.0791 0.3174
7 H :dyy -0.0017 -0.0087 0.0043 -0.0743 0.0519 0.0791 0.3174
8 H :dzz -0.0047 0.0644 -0.0000 -0.0530 0.1751 0.1498 0.2596
9 Cl :s -0.0246 0.0495 0.0000 0.0110 0.0989 -0.1713 0.0556
10 Cl :s -0.0784 0.2838 0.0000 0.0375 0.9002 -1.4434 0.4311
11 Cl :s -0.3791 0.7936 0.0000 0.0014 2.5483 -3.9685 1.0367
12 Cl :s -1.3482 1.1843 -0.0000 0.4802 -1.7596 2.1044 -0.4218
13 Cl :s 6.0198 -7.2231 0.0000 -2.1367 1.9690 -5.9208 1.8935
14 Cl :pz -0.5052 -0.8803 -0.0000 -0.4774 0.9433 1.0115 1.9259
15 Cl :pz -2.1309 -3.6393 -0.0000 -1.6034 3.7657 3.6538 5.9997
16 Cl :pz 0.7131 1.2515 0.0000 0.6754 -1.0420 -1.3042 -3.1915
17 Cl :pz 1.2797 3.6988 -0.0000 1.4666 -0.5134 -0.3438 -3.5142
18 Cl :dxx -0.2107 0.1684 -0.0816 0.1298 -0.3340 0.3805 -0.1273
19 Cl :dyy -0.2107 0.1684 0.0816 0.1298 -0.3340 0.3805 -0.1273
20 Cl :dzz -0.2195 0.1528 -0.0000 -0.0327 -0.2933 0.3601 0.0444
21 Cl :dxx -0.9751 0.9752 -0.4464 0.6175 -1.0086 1.7278 -0.3161
22 Cl :dyy -0.9751 0.9752 0.4464 0.6175 -1.0086 1.7278 -0.3161
23 Cl :dzz -1.0695 0.6568 -0.0000 -0.1364 -2.4716 0.7429 -0.0799
24 Cl :fxxz 0.0810 0.1303 0.0039 0.0780 -0.0262 -0.0932 -0.3451
25 Cl :fyyz 0.0810 0.1303 -0.0039 0.0780 -0.0262 -0.0932 -0.3451
26 Cl :fzzz 0.0848 0.1802 -0.0000 0.0668 0.0477 -0.0602 -0.5050
Orbital 15
1 H :s -4.6612
2 H :s 9.3412
3 H :s 0.9224
4 H :pz -0.0658
5 H :pz 2.9394
6 H :dxx -0.3081
7 H :dyy -0.3081
8 H :dzz -0.3289
9 Cl :s -0.0522
10 Cl :s -0.3250
11 Cl :s -0.5601
12 Cl :s -0.9328
13 Cl :s 1.7406
14 Cl :pz 5.5528
15 Cl :pz 18.3882
16 Cl :pz -7.9995
17 Cl :pz -6.7801
18 Cl :dxx -0.0526
19 Cl :dyy -0.0526
20 Cl :dzz -0.1853
21 Cl :dxx -0.5134
22 Cl :dyy -0.5134
23 Cl :dzz -1.9345
24 Cl :fxxz -0.7604
25 Cl :fyyz -0.7604
26 Cl :fzzz -0.7828
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 0.0059 -0.0054 0.0350 -0.1003 0.0041 0.1122
2 H :px -0.0000 0.0250 0.0093 -0.4818 1.3140 -0.1199 0.0942
3 H :dxz -0.0001 0.0034 -0.0010 0.0033 0.0211 -0.0176 0.1582
4 Cl :px 1.0058 -0.0105 1.2897 0.0458 -0.0852 3.8939 -0.0201
5 Cl :px 0.0181 0.9363 5.0676 0.2178 -0.3750 12.3042 -0.1020
6 Cl :px -0.0084 0.0146 -1.8073 -0.0624 0.1129 -6.0101 0.0250
7 Cl :px -0.0086 0.0412 -3.4000 0.0790 -0.2630 -5.4041 0.0181
8 Cl :dxz -0.0005 -0.0056 -0.0053 0.1541 0.1149 0.0046 -1.0924
9 Cl :dxz 0.0002 -0.0110 0.0082 0.6074 0.9026 -0.0695 0.8968
10 Cl :fxxx -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544
11 Cl :fxyy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544
12 Cl :fxzz -0.0013 0.0055 -0.1991 -0.0035 0.0082 -0.7249 0.2113
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1465 -1.2823 -0.1318 0.0760
2 H :px -0.0000 -0.6796 0.8054 0.5619 0.5490
3 H :dxz 0.0000 0.0864 0.0639 0.7468 1.0518
4 Cl :px -0.0000 0.1920 0.4155 -2.5935 1.4784
5 Cl :px -0.0000 0.5852 1.6432 -10.5782 6.3469
6 Cl :px 0.0000 -0.3020 -0.5680 3.3241 -1.7881
7 Cl :px 0.0000 -0.0487 -0.8393 4.1807 -2.6403
8 Cl :dxz -0.0000 0.6132 -0.0647 0.0621 0.1188
9 Cl :dxz 0.0000 -0.7267 0.1462 0.4095 0.4954
10 Cl :fxxx -0.2041 -0.1708 -0.1665 0.9310 -0.5227
11 Cl :fxyy 0.6124 -0.1708 -0.1665 0.9310 -0.5227
12 Cl :fxzz -0.0000 0.5542 -0.0112 0.5651 -1.0282
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 0.0059 -0.0054 0.0350 -0.1003 0.0041 0.1122
2 H :py -0.0000 0.0250 0.0093 -0.4818 1.3140 -0.1199 0.0942
3 H :dyz -0.0001 0.0034 -0.0010 0.0033 0.0211 -0.0176 0.1582
4 Cl :py 1.0058 -0.0105 1.2897 0.0458 -0.0852 3.8939 -0.0201
5 Cl :py 0.0181 0.9363 5.0676 0.2178 -0.3750 12.3042 -0.1020
6 Cl :py -0.0084 0.0146 -1.8073 -0.0624 0.1129 -6.0101 0.0250
7 Cl :py -0.0086 0.0412 -3.4000 0.0790 -0.2630 -5.4041 0.0181
8 Cl :dyz -0.0005 -0.0056 -0.0053 0.1541 0.1149 0.0046 -1.0924
9 Cl :dyz 0.0002 -0.0110 0.0082 0.6074 0.9026 -0.0695 0.8968
10 Cl :fxxy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544
11 Cl :fyyy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544
12 Cl :fyzz -0.0013 0.0055 -0.1991 -0.0035 0.0082 -0.7249 0.2113
Orbital 8 9 10 11 12
1 H :py -0.0000 0.1465 -1.2823 -0.1318 0.0760
2 H :py 0.0000 -0.6796 0.8054 0.5619 0.5490
3 H :dyz -0.0000 0.0864 0.0639 0.7468 1.0518
4 Cl :py 0.0000 0.1920 0.4155 -2.5935 1.4784
5 Cl :py 0.0000 0.5852 1.6432 -10.5782 6.3469
6 Cl :py -0.0000 -0.3020 -0.5680 3.3241 -1.7881
7 Cl :py -0.0000 -0.0487 -0.8393 4.1807 -2.6403
8 Cl :dyz -0.0000 0.6132 -0.0647 0.0621 0.1188
9 Cl :dyz 0.0000 -0.7267 0.1462 0.4095 0.4954
10 Cl :fxxy 0.6124 -0.1708 -0.1665 0.9310 -0.5227
11 Cl :fyyy -0.2041 -0.1708 -0.1665 0.9310 -0.5227
12 Cl :fyzz 0.0000 0.5542 -0.0112 0.5651 -1.0282
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0085 0.0209 -0.2006 1.0103
2 Cl :dxy 0.1632 -1.2348 -0.0357 0.0675
3 Cl :dxy 0.8928 0.8649 0.0617 -0.1827
4 Cl :fxyz -0.0078 -0.0148 0.9411 0.3939
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 09:30:54 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -460.3530362931068680
Iter. 1: Coupled cluster CC2 energy : -460.3530192338207598
Iter. 2: Coupled cluster CC2 energy : -460.3538852795747403
Iter. 3: Coupled cluster CC2 energy : -460.3539303222803483
Iter. 4: Coupled cluster CC2 energy : -460.3539095435691593
Iter. 5: Coupled cluster CC2 energy : -460.3539100580382524
Iter. 6: Coupled cluster CC2 energy : -460.3539106058862558
Iter. 7: Coupled cluster CC2 energy : -460.3539104648427838
Iter. 8: Coupled cluster CC2 energy : -460.3539104548470391
CC2 energy converged to within 0.10D-07 is -460.353910454847
Final 2-norm of the CC vector function: 9.95905578D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1070850805
Total MP2 energy: -460.3530362931
Total CC2 energy: -460.3539104548
+--------------------------------------------+
! 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.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4761038889 12.9554458440
2 0.6093169357 16.5803572438
3 0.6306316107 17.1603590529
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.877806565973287
@@ 1 2 -459.744593519118325
@@ 1 3 -459.723278844177742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9914 %
Double Excitation Contribution : 3.0086 %
||T1||/||T2|| : 5.6778
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 | | 0.952518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.041990 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.045531 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.049678 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.041939 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.038463 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.041939 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.038463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8072 %
Double Excitation Contribution : 2.1928 %
||T1||/||T2|| : 6.6787
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 | | -0.694679 |
| 3 3 | 1 2 | 136 | | 0.694679 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041784 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0807 %
Double Excitation Contribution : 2.9193 %
||T1||/||T2|| : 5.7667
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 | | -0.841872 |
| 2 2 | 2 2 | 117 | | 0.316653 |
| 3 3 | 2 2 | 137 | | 0.316653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.047815 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.039787 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.039787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034172
--------------------------
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.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3867803095 10.5248276075
2 0.5591691797 15.2157673860
3 0.5729140143 15.5897833613
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.967130145316219
@@ 1 2 -459.794741275189438
@@ 1 3 -459.780996440587899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.1773 % / 0.4645 %
||T1||/||T2|| : 12.4423
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 | | 0.893085 |
| 1 1 | 2 5 | 86 | | 0.359672 |
| 1 1 | 4 5 | 88 | | 0.223735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.019821 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017892 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4955 %
Double Excitation Contribution (+/-): 0.1936 % / 0.3109 %
||T1||/||T2|| : 14.0438
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 | | 0.675424 |
| 3 3 | 1 2 | 136 | | 0.675424 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.1964 % / 0.4799 %
||T1||/||T2|| : 12.1191
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 | | 0.315408 |
| 1 1 | 2 5 | 86 | | -0.678315 |
| 2 2 | 2 2 | 117 | | -0.420540 |
| 3 3 | 2 2 | 137 | | -0.420540 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.016532 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.016532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016447
*******************************************************************************
--------------------------
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 0.3046440036 8.2897850279
2 0.4754581905 12.9378754966
3 0.5626182012 15.3096200359
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.049266451295978
@@ 2 2 -459.878452264377245
@@ 2 3 -459.791292253664324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8229 %
Double Excitation Contribution : 3.1771 %
||T1||/||T2|| : 5.5204
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 | | 0.945264 |
| 1 2 | 2 2 | 73 | | 0.210806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.051109 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.042316 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.037937 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.057209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9256 %
Double Excitation Contribution : 3.0744 %
||T1||/||T2|| : 5.6149
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 | | -0.210730 |
| 1 2 | 2 2 | 73 | | 0.930337 |
| 1 2 | 3 2 | 74 | | 0.199438 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.039685 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.060009 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1100 %
Double Excitation Contribution : 2.8900 %
||T1||/||T2|| : 5.7967
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 | | -0.201911 |
| 1 2 | 3 2 | 74 | | 0.959226 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.067633 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.047741 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.034884 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.034884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.034000
*******************************************************************************
--------------------------
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 0.2814562950 7.6588153815
2 0.4498705519 12.2416004322
3 0.5468009460 14.8792106285
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.072454159849087
@@ 2 2 -459.904039902957322
@@ 2 3 -459.807109508827693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1330 %
Double Excitation Contribution (+/-): 0.2132 % / 0.6538 %
||T1||/||T2|| : 10.6930
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 | | 0.931446 |
| 1 2 | 2 2 | 73 | | 0.285379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.026236 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.019635 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.024761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1224 %
Double Excitation Contribution (+/-): 0.2446 % / 0.6330 %
||T1||/||T2|| : 10.6277
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 | | -0.276513 |
| 1 2 | 2 2 | 73 | | 0.905945 |
| 1 2 | 3 2 | 74 | | 0.267705 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.021765 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.020009 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.019535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.2242 % / 0.6181 %
||T1||/||T2|| : 10.8505
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 | | -0.259156 |
| 1 2 | 3 2 | 74 | | 0.951927 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.024895 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
*******************************************************************************
--------------------------
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 0.3046440036 8.2897850279
2 0.4754581905 12.9378754966
3 0.5626182012 15.3096200359
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.049266451295978
@@ 3 2 -459.878452264377245
@@ 3 3 -459.791292253664324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8229 %
Double Excitation Contribution : 3.1771 %
||T1||/||T2|| : 5.5204
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 | | 0.945264 |
| 1 3 | 2 2 | 81 | | 0.210806 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.037937 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.057209 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.042316 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.051109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9256 %
Double Excitation Contribution : 3.0744 %
||T1||/||T2|| : 5.6149
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 | | -0.210730 |
| 1 3 | 2 2 | 81 | | 0.930337 |
| 1 3 | 3 2 | 82 | | 0.199438 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040757 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.060009 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.039685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1100 %
Double Excitation Contribution : 2.8900 %
||T1||/||T2|| : 5.7967
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 | | -0.201911 |
| 1 3 | 3 2 | 82 | | 0.959226 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.034884 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.034884 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.047741 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.067633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.034000
*******************************************************************************
--------------------------
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 0.2814562950 7.6588153815
2 0.4498705519 12.2416004322
3 0.5468009460 14.8792106285
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.072454159849087
@@ 3 2 -459.904039902957322
@@ 3 3 -459.807109508827637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1330 %
Double Excitation Contribution (+/-): 0.2132 % / 0.6538 %
||T1||/||T2|| : 10.6930
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 | | 0.931446 |
| 1 3 | 2 2 | 81 | | 0.285379 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.024761 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.019635 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.026236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1224 %
Double Excitation Contribution (+/-): 0.2446 % / 0.6330 %
||T1||/||T2|| : 10.6277
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 | | -0.276513 |
| 1 3 | 2 2 | 81 | | 0.905945 |
| 1 3 | 3 2 | 82 | | 0.267705 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.019535 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.020009 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.021765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.2242 % / 0.6181 %
||T1||/||T2|| : 10.8505
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 | | -0.259156 |
| 1 3 | 3 2 | 82 | | 0.951927 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023434 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.024895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
*******************************************************************************
--------------------------
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. 51
Start vector guessed from diagonal
... selected element no. 31
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 0.6093170140 16.5803593728
2 0.6117705732 16.6471241152
3 0.6476823610 17.6243335709
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.744593440878532
@@ 4 2 -459.742139881665423
@@ 4 3 -459.706228093855827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3985 %
Double Excitation Contribution : 2.6015 %
||T1||/||T2|| : 6.1188
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 | | 0.693224 |
| 3 2 | 1 2 | 31 | | 0.693229 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044722 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.038669 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044721 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.038669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5265 %
Double Excitation Contribution : 2.4735 %
||T1||/||T2|| : 6.2792
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 | | -0.690358 |
| 3 2 | 1 2 | 31 | | 0.690360 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036273 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036273 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036273 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6496 %
Double Excitation Contribution : 2.3504 %
||T1||/||T2|| : 6.4456
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 | | -0.690011 |
| 3 2 | 2 2 | 32 | | 0.689989 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.031019 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031019 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031020 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.031020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030662
*******************************************************************************
--------------------------
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. 51
Start vector guessed from diagonal
... selected element no. 31
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 0.5891079564 16.0304429429
2 0.6135635136 16.6959125063
3 0.6189611391 16.8427893676
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.764802498442350
@@ 4 2 -459.740346941229348
@@ 4 3 -459.734949315726794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3214 %
Double Excitation Contribution (+/-): 0.1755 % / 0.5031 %
||T1||/||T2|| : 12.0978
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 | | 0.691437 |
| 3 2 | 1 2 | 31 | | 0.691436 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016732 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2095 %
Double Excitation Contribution (+/-): 0.1787 % / 0.6118 %
||T1||/||T2|| : 11.2029
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 | | -0.696993 |
| 3 2 | 1 2 | 31 | | 0.696994 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021415 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4094 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4442 %
||T1||/||T2|| : 12.9741
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 | | 0.688584 |
| 3 2 | 2 2 | 32 | | 0.688577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004275 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003316 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004274 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005550 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003317 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005550 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | 0.003233 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004630 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008102 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.005597 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014380 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003154 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.004134 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004038 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003220 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.004298 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | (-) 4184 | -0.003314 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003397 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.004201 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006754 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.005597 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014381 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003397 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.004200 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003154 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006754 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | -0.003232 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.004136 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004629 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008103 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004038 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003220 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.004298 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | (-) 9142 | -0.003314 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003266 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | 0.004615 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003275 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | -0.004449 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003274 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | 0.006923 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003267 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.004157 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.004133 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.006354 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | 0.006921 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.003479 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.004156 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.003604 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.004133 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | -0.003086 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.004338 |
| 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | 0.003440 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | -0.004449 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | -0.003086 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.004638 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.004338 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | -0.004513 |
| 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | -0.003440 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | -0.003521 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | 0.004615 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.003110 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006586 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008467 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | 0.003377 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.008617 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.005614 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.005275 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | -0.004590 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.004954 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.005699 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.004963 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | 0.003870 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.003287 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.007742 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.004954 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.003137 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.003624 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005703 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.004917 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003133 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.004043 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | 0.004053 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.004195 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | 0.004368 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.006210 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.004037 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003726 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.003337 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.005503 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.003306 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.004332 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005238 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.010344 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | -0.004237 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.004055 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.005511 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.008547 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.005237 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.007500 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.003379 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003621 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005875 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.003337 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.003289 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.004331 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005238 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.003110 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006586 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008467 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | 0.003378 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.008619 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.005614 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.003306 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.007742 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.004954 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.003138 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.003624 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005702 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.004917 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.003133 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.004043 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | 0.004053 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.004195 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.005502 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.005275 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | -0.004589 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.005699 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.005511 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.008547 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.005237 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.007500 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.003379 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003622 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005875 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | 0.003870 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.010344 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | -0.004236 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.004055 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | 0.004368 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.004954 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.006210 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.004037 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.004963 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.003074
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 : -460.3539104548470391
Iter. 1: Coupled cluster CCSD energy : -460.3669417073084560
Iter. 2: Coupled cluster CCSD energy : -460.3713504182047132
Iter. 3: Coupled cluster CCSD energy : -460.3712868446155539
Iter. 4: Coupled cluster CCSD energy : -460.3712942160354942
Iter. 5: Coupled cluster CCSD energy : -460.3712989844298704
Iter. 6: Coupled cluster CCSD energy : -460.3712989053761362
Iter. 7: Coupled cluster CCSD energy : -460.3712990625461998
Iter. 8: Coupled cluster CCSD energy : -460.3712990744874105
Iter. 9: Coupled cluster CCSD energy : -460.3712990614249634
Iter. 10: Coupled cluster CCSD energy : -460.3712990569083559
CCSD energy converged to within 0.10D-07 is -460.371299056908
Final 2-norm of the CC vector function: 1.91130643D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1070850805
Total RSTAR energy: -460.3539104548
Total CCSD energy: -460.3712990569
+--------------------------------------------+
! 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 0.4726170314 12.8605636269
2 0.6039660290 16.4347516641
3 0.6246515641 16.9976337069
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.898682025461767
@@ 1 2 -459.767333027937980
@@ 1 3 -459.746647492851196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6255 %
Double Excitation Contribution : 4.3745 %
||T1||/||T2|| : 4.6754
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 | | 0.942656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.046969 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.056967 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.058187 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.042674 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.044990 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.044990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6197 %
Double Excitation Contribution : 3.3803 %
||T1||/||T2|| : 5.3464
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 | | -0.689965 |
| 3 3 | 1 2 | 136 | | 0.689965 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.051338 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.051338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4732 %
Double Excitation Contribution : 4.5268 %
||T1||/||T2|| : 4.5925
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 | | -0.831532 |
| 1 1 | 3 5 | 87 | | -0.195710 |
| 2 2 | 2 2 | 117 | | 0.315143 |
| 3 3 | 2 2 | 137 | | 0.315143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.059392 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.044648 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.044648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042553
--------------------------
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 0.3835845422 10.4378663539
2 0.5570463062 15.1580010605
3 0.5696238779 15.5002541979
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.987714514741128
@@ 1 2 -459.814252750718538
@@ 1 3 -459.801675178962910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1139 %
Double Excitation Contribution (+/-): 0.1793 % / 0.7068 %
||T1||/||T2|| : 10.5763
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 | | 0.890463 |
| 1 1 | 2 5 | 86 | | 0.362142 |
| 1 1 | 4 5 | 88 | | 0.226092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.023916 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.020051 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3111 %
Double Excitation Contribution (+/-): 0.2305 % / 0.4583 %
||T1||/||T2|| : 12.0068
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 | | 0.669209 |
| 3 3 | 1 2 | 136 | | 0.669209 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0912 %
Double Excitation Contribution (+/-): 0.1994 % / 0.7094 %
||T1||/||T2|| : 10.4417
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 | | 0.316685 |
| 1 1 | 2 5 | 86 | | -0.677966 |
| 2 2 | 2 2 | 117 | | -0.408840 |
| 3 3 | 2 2 | 137 | | -0.408840 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.019738 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.019738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019067
*******************************************************************************
--------------------------
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 0.3010045342 8.1907500287
2 0.4718051733 12.8384718437
3 0.5578223746 15.1791189574
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.070294522722634
@@ 2 2 -459.899493883578714
@@ 2 3 -459.813476682261751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3553 %
Double Excitation Contribution : 4.6447 %
||T1||/||T2|| : 4.5310
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 | | 0.934027 |
| 1 2 | 2 2 | 73 | | 0.222085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.056198 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.052817 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.073742 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.044512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7443 %
Double Excitation Contribution : 4.2557 %
||T1||/||T2|| : 4.7432
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 | | -0.225043 |
| 1 2 | 2 2 | 73 | | 0.918048 |
| 1 2 | 3 2 | 74 | | 0.210600 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.043034 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.046289 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.068615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8347 %
Double Excitation Contribution : 4.1653 %
||T1||/||T2|| : 4.7967
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 | | -0.212473 |
| 1 2 | 3 2 | 74 | | 0.949711 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.081170 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.052117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040818
*******************************************************************************
--------------------------
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 0.2789453706 7.5904896526
2 0.4473814715 12.1738691085
3 0.5430681467 14.7776359932
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.092353686323861
@@ 2 2 -459.923917585440392
@@ 2 3 -459.828230910165246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8499 %
Double Excitation Contribution (+/-): 0.1895 % / 0.9606 %
||T1||/||T2|| : 9.2708
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 | | 0.926824 |
| 1 2 | 2 2 | 73 | | 0.293256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.029381 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.2189 % / 0.8686 %
||T1||/||T2|| : 9.5370
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 | | -0.283508 |
| 1 2 | 2 2 | 73 | | 0.899668 |
| 1 2 | 3 2 | 74 | | 0.277730 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.022097 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8836 %
Double Excitation Contribution (+/-): 0.2110 % / 0.9055 %
||T1||/||T2|| : 9.4112
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 | | -0.268332 |
| 1 2 | 3 2 | 74 | | 0.947660 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.022606 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.029715 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.026899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021132
*******************************************************************************
--------------------------
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 0.3010045342 8.1907500287
2 0.4718051733 12.8384718437
3 0.5578223746 15.1791189574
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.070294522722634
@@ 3 2 -459.899493883578714
@@ 3 3 -459.813476682261751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3553 %
Double Excitation Contribution : 4.6447 %
||T1||/||T2|| : 4.5310
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 | | 0.934027 |
| 1 3 | 2 2 | 81 | | 0.222085 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.052817 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.073742 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.044512 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.056198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7443 %
Double Excitation Contribution : 4.2557 %
||T1||/||T2|| : 4.7432
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 | | -0.225043 |
| 1 3 | 2 2 | 81 | | 0.918048 |
| 1 3 | 3 2 | 82 | | 0.210600 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.068615 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.043034 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.046289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8347 %
Double Excitation Contribution : 4.1653 %
||T1||/||T2|| : 4.7967
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 | | -0.212473 |
| 1 3 | 3 2 | 82 | | 0.949711 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.052117 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.081170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040818
*******************************************************************************
--------------------------
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 0.2789453706 7.5904896526
2 0.4473814715 12.1738691085
3 0.5430681467 14.7776359932
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.092353686323861
@@ 3 2 -459.923917585440392
@@ 3 3 -459.828230910165246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8499 %
Double Excitation Contribution (+/-): 0.1895 % / 0.9606 %
||T1||/||T2|| : 9.2708
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 | | 0.926824 |
| 1 3 | 2 2 | 81 | | 0.293256 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031720 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.029381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.2189 % / 0.8686 %
||T1||/||T2|| : 9.5370
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 | | -0.283508 |
| 1 3 | 2 2 | 81 | | 0.899668 |
| 1 3 | 3 2 | 82 | | 0.277730 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022548 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.022097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8836 %
Double Excitation Contribution (+/-): 0.2110 % / 0.9055 %
||T1||/||T2|| : 9.4112
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 | | -0.268332 |
| 1 3 | 3 2 | 82 | | 0.947660 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.022606 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.026899 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.029715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021132
*******************************************************************************
--------------------------
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 0.6039658693 16.4347473192
2 0.6059759600 16.4894446698
3 0.6401925417 17.4205252200
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.767333187610404
@@ 4 2 -459.765323096901284
@@ 4 3 -459.731106515228305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0079 %
Double Excitation Contribution : 3.9921 %
||T1||/||T2|| : 4.9040
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 | | 0.687776 |
| 3 2 | 1 2 | 31 | | 0.687777 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.056700 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045650 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.056700 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.045650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1844 %
Double Excitation Contribution : 3.8156 %
||T1||/||T2|| : 5.0208
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 | | -0.684711 |
| 3 2 | 1 2 | 31 | | 0.684711 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.043049 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.043049 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.043049 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1583 %
Double Excitation Contribution : 3.8417 %
||T1||/||T2|| : 5.0030
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 | | -0.683654 |
| 3 2 | 2 2 | 32 | | 0.683653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009708 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009708 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010924 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010924 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009706 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009706 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.012045 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018873 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.038951 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.015721 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009213 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.038951 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009213 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.013545 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018224 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.013545 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018224 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009479 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.038951 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.013545 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009213 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018224 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.012045 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009479 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018873 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.038951 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.013545 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.015721 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009213 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018224 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.023725 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.013953 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.013256 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008201 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.009717 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.023725 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.023725 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.013953 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.013953 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.013256 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.013256 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.023725 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.013953 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.013256 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.008201 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.009717 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.008201 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008201 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.009717 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.009717 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.026295 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.008837 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.026295 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.011164 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.011045 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.011158 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.010769 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016572 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008982 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011427 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.010625 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011615 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.008429 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.013431 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009798 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.010726 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.010625 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009488 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011615 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008087 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.016306 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008847 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.007873 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016572 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008184 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.026295 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.010625 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011615 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.008011 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.008429 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.013591 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.016215 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.028320 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.010769 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011199 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008448 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016572 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010733 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.020848 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.017834 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.014120 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016572 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.008011 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.008429 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.013431 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.013591 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.016215 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.008837 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.026295 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.011164 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.011045 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.008429 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009798 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.010726 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.010625 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009488 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011615 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.011158 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.010769 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016572 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.020849 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.017834 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.014120 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016572 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011427 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.028320 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.010769 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011199 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008448 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016572 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010733 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008087 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.016306 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008847 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.007873 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008982 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016572 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.007840
*******************************************************************************
--------------------------
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 0.5854590798 15.9311519585
2 0.6070903072 16.5197676003
3 0.6143173060 16.7164242411
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.785839977149919
@@ 4 2 -459.764208749673912
@@ 4 3 -459.756981750882346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0677 %
Double Excitation Contribution (+/-): 0.1693 % / 0.7630 %
||T1||/||T2|| : 10.3083
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 | | 0.689555 |
| 3 2 | 1 2 | 31 | | 0.689555 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020039 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8296 %
Double Excitation Contribution (+/-): 0.1795 % / 0.9909 %
||T1||/||T2|| : 9.1891
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 | | -0.695153 |
| 3 2 | 1 2 | 31 | | 0.695153 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026966 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1264 %
Double Excitation Contribution (+/-): 0.1368 % / 0.7368 %
||T1||/||T2|| : 10.6523
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 | | 0.687113 |
| 3 2 | 2 2 | 32 | | 0.687113 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.019649 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.019649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018693
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 : -460.3712990569083559
Iter. 1: Coupled cluster CC3 energy : -460.3794988512539135
Iter. 2: Coupled cluster CC3 energy : -460.3798606262521957
Iter. 3: Coupled cluster CC3 energy : -460.3799851415779472
Iter. 4: Coupled cluster CC3 energy : -460.3799914564334586
Iter. 5: Coupled cluster CC3 energy : -460.3799894687567758
Iter. 6: Coupled cluster CC3 energy : -460.3799894793595513
Iter. 7: Coupled cluster CC3 energy : -460.3799895224983061
Iter. 8: Coupled cluster CC3 energy : -460.3799894823859518
Iter. 9: Coupled cluster CC3 energy : -460.3799894832172299
CC3 energy converged to within 0.10D-07 is -460.379989483217
Final 2-norm of the CC vector function: 1.98072862D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1070850805
Total RSTAR energy: -460.3712990569
Total CC3 energy: -460.3799894832
+--------------------------------------------+
! 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= 0.624652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4700784567 12.7914854942
2 0.6020131359 16.3816107393
3 0.6229264841 16.9506918923
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.909911026511566
@@ 1 2 -459.777976347359981
@@ 1 3 -459.757062999157654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7207 %
Double Excitation Contribution : 5.2793 %
||T1||/||T2|| : 4.2358
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 | | 0.938623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051088 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.066761 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064064 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047794 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049416 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.194649
Printed all double excitations greater than 0.045953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9854 %
Double Excitation Contribution : 4.0146 %
||T1||/||T2|| : 4.8897
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 | | -0.688061 |
| 3 3 | 1 2 | 136 | | 0.688061 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.055702 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.055702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5941 %
Double Excitation Contribution : 5.4059 %
||T1||/||T2|| : 4.1831
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 | | -0.830207 |
| 2 2 | 2 2 | 117 | | 0.310995 |
| 3 3 | 2 2 | 137 | | 0.310995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.064406 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.046504 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.048394 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194519
Printed all double excitations greater than 0.046501
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= 0.622926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470080 12.791518
2 0.602014 16.381641
3 0.622928 16.950735
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.757061416790464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7207 %
Double Excitation Contribution : 5.2793 %
||T1||/||T2|| : 4.2358
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 | | 0.938623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051088 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.066761 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064064 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047794 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049416 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.194649
Printed all double excitations greater than 0.045953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9854 %
Double Excitation Contribution : 4.0146 %
||T1||/||T2|| : 4.8897
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 | | -0.688061 |
| 3 3 | 1 2 | 136 | | 0.688061 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.055702 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.055702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5941 %
Double Excitation Contribution : 5.4059 %
||T1||/||T2|| : 4.1831
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 | | -0.830207 |
| 2 2 | 2 2 | 117 | | 0.310996 |
| 3 3 | 2 2 | 137 | | 0.310996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.064406 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.046504 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.048394 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194519
Printed all double excitations greater than 0.046501
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= 0.602014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470110 12.792337
2 0.602042 16.382400
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.777947350823581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7278 %
Double Excitation Contribution : 5.2722 %
||T1||/||T2|| : 4.2388
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 | | 0.938664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.051054 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.066689 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064013 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047773 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049377 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.194656
Printed all double excitations greater than 0.045923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9902 %
Double Excitation Contribution : 4.0098 %
||T1||/||T2|| : 4.8927
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 | | -0.688078 |
| 3 3 | 1 2 | 136 | | 0.688078 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.055662 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.055662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040049
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470287 12.797162
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470287 12.797159
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.909702543594847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7772 %
Double Excitation Contribution : 5.2228 %
||T1||/||T2|| : 4.2599
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 | | 0.938936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050856 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.066109 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.063726 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047532 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049179 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045707
--------------------------
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= 0.569624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831525428 10.4261110540
2 0.5563065751 15.1378719526
3 0.5687752425 15.4771616528
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.996836940387766
@@ 1 2 -459.823682908153955
@@ 1 3 -459.811214240717845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9623 %
Double Excitation Contribution (+/-): 0.2106 % / 0.8271 %
||T1||/||T2|| : 9.7654
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 | | 0.890574 |
| 1 1 | 2 5 | 86 | | 0.360424 |
| 1 1 | 4 5 | 88 | | 0.225501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.026177 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021870 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2035 %
Double Excitation Contribution (+/-): 0.2707 % / 0.5257 %
||T1||/||T2|| : 11.1603
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 | | 0.668171 |
| 3 3 | 1 2 | 136 | | 0.668171 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9298 %
Double Excitation Contribution (+/-): 0.2393 % / 0.8309 %
||T1||/||T2|| : 9.6147
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 | | 0.318661 |
| 1 1 | 2 5 | 86 | | -0.691241 |
| 2 2 | 2 2 | 117 | | -0.392921 |
| 3 3 | 2 2 | 137 | | -0.392921 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021457 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020690
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= 0.568775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383152 10.426105
2 0.556307 15.137873
3 0.568775 15.477159
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.811214323652166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9623 %
Double Excitation Contribution (+/-): 0.2106 % / 0.8271 %
||T1||/||T2|| : 9.7654
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 | | 0.890574 |
| 1 1 | 2 5 | 86 | | 0.360423 |
| 1 1 | 4 5 | 88 | | 0.225501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.026177 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021870 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2035 %
Double Excitation Contribution (+/-): 0.2707 % / 0.5257 %
||T1||/||T2|| : 11.1603
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 | | 0.668171 |
| 3 3 | 1 2 | 136 | | 0.668171 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9298 %
Double Excitation Contribution (+/-): 0.2393 % / 0.8309 %
||T1||/||T2|| : 9.6147
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 | | 0.318660 |
| 1 1 | 2 5 | 86 | | -0.691242 |
| 2 2 | 2 2 | 117 | | -0.392921 |
| 3 3 | 2 2 | 137 | | -0.392921 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021457 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020690
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= 0.556307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383149 10.426021
2 0.556307 15.137892
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.823682166204378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9623 %
Double Excitation Contribution (+/-): 0.2106 % / 0.8271 %
||T1||/||T2|| : 9.7654
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 | | 0.890574 |
| 1 1 | 2 5 | 86 | | 0.360423 |
| 1 1 | 4 5 | 88 | | 0.225501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.026177 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021870 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2035 %
Double Excitation Contribution (+/-): 0.2707 % / 0.5257 %
||T1||/||T2|| : 11.1603
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 | | 0.668171 |
| 3 3 | 1 2 | 136 | | 0.668171 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017849
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383288 10.429802
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383288 10.429803
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.996701271130405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9721 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8194 %
||T1||/||T2|| : 9.8125
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 | | 0.890632 |
| 1 1 | 2 5 | 86 | | 0.360406 |
| 1 1 | 4 5 | 88 | | 0.225509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.026036 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021766 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020277
*******************************************************************************
--------------------------
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= 0.557822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2979845340 8.1085716433
2 0.4698424008 12.7850620863
3 0.5554828527 15.1154573271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.082004949217605
@@ 2 2 -459.910147082416017
@@ 2 3 -459.824506630510257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4070 %
Double Excitation Contribution : 5.5930 %
||T1||/||T2|| : 4.1085
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 | | 0.928406 |
| 1 2 | 2 2 | 73 | | 0.224344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.062855 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.048009 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.057438 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.088632 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.050254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194327
Printed all double excitations greater than 0.047299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9216 %
Double Excitation Contribution : 5.0784 %
||T1||/||T2|| : 4.3233
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 | | -0.224874 |
| 1 2 | 2 2 | 73 | | 0.913966 |
| 1 2 | 3 2 | 74 | | 0.210066 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046885 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.056477 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.076806 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0575 %
Double Excitation Contribution : 4.9425 %
||T1||/||T2|| : 4.3855
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 | | -0.213931 |
| 1 2 | 3 2 | 74 | | 0.945378 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.049259 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.088709 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.059041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044464
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= 0.555483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297987 8.108636
2 0.469843 12.785089
3 0.555484 15.115500
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.824505048918923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4070 %
Double Excitation Contribution : 5.5930 %
||T1||/||T2|| : 4.1085
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 | | 0.928408 |
| 1 2 | 2 2 | 73 | | 0.224336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.062855 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.048009 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.057439 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.088633 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.050254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194327
Printed all double excitations greater than 0.047299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9216 %
Double Excitation Contribution : 5.0784 %
||T1||/||T2|| : 4.3233
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 | | -0.224863 |
| 1 2 | 2 2 | 73 | | 0.913969 |
| 1 2 | 3 2 | 74 | | 0.210063 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046886 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.056477 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.076806 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0575 %
Double Excitation Contribution : 4.9425 %
||T1||/||T2|| : 4.3855
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 | | -0.213924 |
| 1 2 | 3 2 | 74 | | 0.945380 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.049259 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.088710 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.059041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044464
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= 0.469843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298115 8.112125
2 0.469931 12.787473
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.910058482857949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4405 %
Double Excitation Contribution : 5.5595 %
||T1||/||T2|| : 4.1216
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 | | 0.928638 |
| 1 2 | 2 2 | 73 | | 0.224156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.062564 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.047700 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.057305 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.088069 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.050087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194361
Printed all double excitations greater than 0.047157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9515 %
Double Excitation Contribution : 5.0485 %
||T1||/||T2|| : 4.3368
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 | | -0.224758 |
| 1 2 | 2 2 | 73 | | 0.914156 |
| 1 2 | 3 2 | 74 | | 0.210070 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.046787 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.056090 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.076493 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044938
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298360 8.118788
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298360 8.118782
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.081629725402081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4990 %
Double Excitation Contribution : 5.5010 %
||T1||/||T2|| : 4.1447
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 | | 0.929029 |
| 1 2 | 2 2 | 73 | | 0.223876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.062076 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.047178 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.057068 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.087081 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.049781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194421
Printed all double excitations greater than 0.046909
*******************************************************************************
--------------------------
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= 0.543068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2769802461 7.5370158944
2 0.4461210603 12.1395715765
3 0.5411865355 14.7264347477
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.103009237145329
@@ 2 2 -459.933868422899138
@@ 2 3 -459.838802947681017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6168 %
Double Excitation Contribution (+/-): 0.2300 % / 1.1532 %
||T1||/||T2|| : 8.4437
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 | | 0.925452 |
| 1 2 | 2 2 | 73 | | 0.293529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033210 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.038193 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6740 %
Double Excitation Contribution (+/-): 0.2805 % / 1.0455 %
||T1||/||T2|| : 8.6264
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 | | -0.282443 |
| 1 2 | 2 2 | 73 | | 0.899500 |
| 1 2 | 3 2 | 74 | | 0.275975 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.024231 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.026589 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025163 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.023599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6347 %
Double Excitation Contribution (+/-): 0.2595 % / 1.1059 %
||T1||/||T2|| : 8.4995
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 | | -0.268429 |
| 1 2 | 3 2 | 74 | | 0.946426 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031159 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.032802 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.030414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023370
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= 0.541187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276980 7.536999
2 0.446120 12.139531
3 0.541186 14.726417
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.838803608067735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6168 %
Double Excitation Contribution (+/-): 0.2300 % / 1.1532 %
||T1||/||T2|| : 8.4437
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 | | 0.925454 |
| 1 2 | 2 2 | 73 | | 0.293521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033211 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.038193 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6740 %
Double Excitation Contribution (+/-): 0.2805 % / 1.0455 %
||T1||/||T2|| : 8.6264
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 | | -0.282432 |
| 1 2 | 2 2 | 73 | | 0.899504 |
| 1 2 | 3 2 | 74 | | 0.275971 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.024231 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.026589 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025163 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.023599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6347 %
Double Excitation Contribution (+/-): 0.2595 % / 1.1059 %
||T1||/||T2|| : 8.4995
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 | | -0.268421 |
| 1 2 | 3 2 | 74 | | 0.946428 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.031159 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.032802 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.030414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023370
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= 0.446120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277093 7.540082
2 0.446192 12.141503
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.933797429405274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6258 %
Double Excitation Contribution (+/-): 0.2284 % / 1.1458 %
||T1||/||T2|| : 8.4717
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 | | 0.925562 |
| 1 2 | 2 2 | 73 | | 0.293373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033036 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.037931 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6838 %
Double Excitation Contribution (+/-): 0.2778 % / 1.0384 %
||T1||/||T2|| : 8.6589
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 | | -0.282342 |
| 1 2 | 2 2 | 73 | | 0.899594 |
| 1 2 | 3 2 | 74 | | 0.275947 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.024026 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.026412 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025057 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.023467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022945
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277285 7.545311
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277285 7.545312
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.102704363690520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6402 %
Double Excitation Contribution (+/-): 0.2259 % / 1.1339 %
||T1||/||T2|| : 8.5171
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 | | 0.925716 |
| 1 2 | 2 2 | 73 | | 0.293166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032770 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.037476 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.023436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023322
*******************************************************************************
--------------------------
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= 0.557822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2979845340 8.1085716433
2 0.4698424008 12.7850620863
3 0.5554828527 15.1154573271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.082004949217605
@@ 3 2 -459.910147082416017
@@ 3 3 -459.824506630510257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4070 %
Double Excitation Contribution : 5.5930 %
||T1||/||T2|| : 4.1085
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 | | 0.928406 |
| 1 3 | 2 2 | 81 | | 0.224344 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.057438 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.088632 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.050254 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.048009 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.062855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194327
Printed all double excitations greater than 0.047299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9216 %
Double Excitation Contribution : 5.0784 %
||T1||/||T2|| : 4.3233
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 | | -0.224874 |
| 1 3 | 2 2 | 81 | | 0.913966 |
| 1 3 | 3 2 | 82 | | 0.210066 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046792 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.076806 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046885 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.056477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0575 %
Double Excitation Contribution : 4.9425 %
||T1||/||T2|| : 4.3855
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 | | -0.213931 |
| 1 3 | 3 2 | 82 | | 0.945378 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.049259 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.059041 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.088709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044464
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= 0.555483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297987 8.108636
2 0.469843 12.785089
3 0.555484 15.115500
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.824505048918923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4070 %
Double Excitation Contribution : 5.5930 %
||T1||/||T2|| : 4.1085
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 | | 0.928408 |
| 1 3 | 2 2 | 81 | | 0.224336 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.057439 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.088633 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.050254 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.048009 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.062855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194327
Printed all double excitations greater than 0.047299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9216 %
Double Excitation Contribution : 5.0784 %
||T1||/||T2|| : 4.3233
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 | | -0.224863 |
| 1 3 | 2 2 | 81 | | 0.913969 |
| 1 3 | 3 2 | 82 | | 0.210063 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046792 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.076806 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046886 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.056477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0575 %
Double Excitation Contribution : 4.9425 %
||T1||/||T2|| : 4.3855
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 | | -0.213924 |
| 1 3 | 3 2 | 82 | | 0.945380 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.049259 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.059041 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.088710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044464
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= 0.469843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298115 8.112125
2 0.469931 12.787473
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.910058482857949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4405 %
Double Excitation Contribution : 5.5595 %
||T1||/||T2|| : 4.1216
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 | | 0.928638 |
| 1 3 | 2 2 | 81 | | 0.224156 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.057305 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.088069 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.050087 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.047700 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.062564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194361
Printed all double excitations greater than 0.047157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9515 %
Double Excitation Contribution : 5.0485 %
||T1||/||T2|| : 4.3368
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 | | -0.224758 |
| 1 3 | 2 2 | 81 | | 0.914156 |
| 1 3 | 3 2 | 82 | | 0.210070 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046541 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.076493 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.046787 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.056090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044938
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298360 8.118788
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298360 8.118782
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.081629725402081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4990 %
Double Excitation Contribution : 5.5010 %
||T1||/||T2|| : 4.1447
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 | | 0.929029 |
| 1 3 | 2 2 | 81 | | 0.223876 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.057068 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.087081 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.049781 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.047178 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.062076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194421
Printed all double excitations greater than 0.046909
*******************************************************************************
--------------------------
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= 0.543068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2769802461 7.5370158944
2 0.4461210603 12.1395715765
3 0.5411865355 14.7264347477
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.103009237145329
@@ 3 2 -459.933868422899138
@@ 3 3 -459.838802947681017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6168 %
Double Excitation Contribution (+/-): 0.2300 % / 1.1532 %
||T1||/||T2|| : 8.4437
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 | | 0.925452 |
| 1 3 | 2 2 | 81 | | 0.293529 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.038193 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023662 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6740 %
Double Excitation Contribution (+/-): 0.2805 % / 1.0455 %
||T1||/||T2|| : 8.6264
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 | | -0.282443 |
| 1 3 | 2 2 | 81 | | 0.899500 |
| 1 3 | 3 2 | 82 | | 0.275975 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.023599 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025163 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.024231 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.026589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6347 %
Double Excitation Contribution (+/-): 0.2595 % / 1.1059 %
||T1||/||T2|| : 8.4995
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 | | -0.268429 |
| 1 3 | 3 2 | 82 | | 0.946426 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031159 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.030414 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.032802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023370
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= 0.541187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276980 7.536999
2 0.446120 12.139531
3 0.541186 14.726417
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.838803608067735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6168 %
Double Excitation Contribution (+/-): 0.2300 % / 1.1532 %
||T1||/||T2|| : 8.4437
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 | | 0.925454 |
| 1 3 | 2 2 | 81 | | 0.293521 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.038193 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023662 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6740 %
Double Excitation Contribution (+/-): 0.2805 % / 1.0455 %
||T1||/||T2|| : 8.6264
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 | | -0.282432 |
| 1 3 | 2 2 | 81 | | 0.899504 |
| 1 3 | 3 2 | 82 | | 0.275971 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.023599 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025163 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.024231 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.026589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6347 %
Double Excitation Contribution (+/-): 0.2595 % / 1.1059 %
||T1||/||T2|| : 8.4995
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 | | -0.268421 |
| 1 3 | 3 2 | 82 | | 0.946428 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.031159 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.030414 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.032802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023370
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= 0.446120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277093 7.540082
2 0.446192 12.141503
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.933797429405274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6258 %
Double Excitation Contribution (+/-): 0.2284 % / 1.1458 %
||T1||/||T2|| : 8.4717
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 | | 0.925562 |
| 1 3 | 2 2 | 81 | | 0.293373 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.037931 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023582 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6838 %
Double Excitation Contribution (+/-): 0.2778 % / 1.0384 %
||T1||/||T2|| : 8.6589
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 | | -0.282342 |
| 1 3 | 2 2 | 81 | | 0.899594 |
| 1 3 | 3 2 | 82 | | 0.275947 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.023467 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025057 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.024026 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.026412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022945
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277285 7.545311
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277285 7.545312
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.102704363690520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6402 %
Double Excitation Contribution (+/-): 0.2259 % / 1.1339 %
||T1||/||T2|| : 8.5171
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 | | 0.925716 |
| 1 3 | 2 2 | 81 | | 0.293166 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.037476 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.023436 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023322
*******************************************************************************
--------------------------
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= 0.640193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6019945301 16.3811044509
2 0.6041590213 16.4400032527
3 0.6393551032 17.3977373599
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.777994953114955
@@ 4 2 -459.775830461910630
@@ 4 3 -459.740634380012409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2544 %
Double Excitation Contribution : 4.7456 %
||T1||/||T2|| : 4.4802
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 | | 0.685437 |
| 3 2 | 1 2 | 31 | | 0.685437 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060190 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050847 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060190 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5398 %
Double Excitation Contribution : 4.4602 %
||T1||/||T2|| : 4.6283
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 | | -0.682957 |
| 3 2 | 1 2 | 31 | | 0.682957 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048161 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048161 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048161 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6412 %
Double Excitation Contribution : 4.3588 %
||T1||/||T2|| : 4.6843
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 | | -0.682229 |
| 3 2 | 2 2 | 32 | | 0.682229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009757 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009757 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011196 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011196 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009760 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009760 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.013247 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.020504 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.041016 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.016168 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009391 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.041016 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009391 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.014546 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018504 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.014546 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018504 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009685 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.041016 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.014546 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009391 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018504 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.013247 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009685 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.020504 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.041016 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.014546 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.016168 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009391 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018504 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.028164 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.016171 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014971 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008577 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.010007 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.028164 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.028164 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.016171 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.016171 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014971 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014971 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.028164 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.016171 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014971 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.008577 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.010007 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.008577 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008577 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.010007 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.010007 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.027825 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.009406 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.027825 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.011630 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.014061 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012916 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012577 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016663 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.009797 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011604 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.011444 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011723 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009336 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.013533 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.011978 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012274 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.011444 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009911 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011723 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008896 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.017824 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008973 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016663 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008383 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.027825 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.011444 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011723 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.008746 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009336 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014759 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.017553 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.030764 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012577 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.012372 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008687 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016663 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010845 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.022944 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.019317 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015171 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016663 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.008746 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009336 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.013533 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014759 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.017553 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.009406 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.027825 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.011630 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.014061 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009336 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.011978 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.012274 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.011444 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009911 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011723 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012916 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012577 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016663 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.022944 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.019317 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015171 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016663 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011604 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.030764 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012577 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.012372 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008687 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016663 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010845 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008896 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.017824 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008973 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.009797 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016663 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.008351
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= 0.639355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601995 16.381125
2 0.604160 16.440019
3 0.639356 17.397754
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.740633770478610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2544 %
Double Excitation Contribution : 4.7456 %
||T1||/||T2|| : 4.4802
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 | | 0.685437 |
| 3 2 | 1 2 | 31 | | 0.685437 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060190 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050847 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060190 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5398 %
Double Excitation Contribution : 4.4602 %
||T1||/||T2|| : 4.6283
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 | | -0.682957 |
| 3 2 | 1 2 | 31 | | 0.682957 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048161 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048161 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048161 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6412 %
Double Excitation Contribution : 4.3588 %
||T1||/||T2|| : 4.6843
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 | | -0.682229 |
| 3 2 | 2 2 | 32 | | 0.682229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009757 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009757 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011196 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011196 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009760 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009760 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.013247 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.020504 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.041016 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.016168 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | 0.009391 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.041016 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009391 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.014546 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018504 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.014546 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018504 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.009685 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.041016 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.014546 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009391 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018504 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.013247 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.009685 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.020504 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.041016 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.014546 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.016168 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | 0.009391 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018504 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.028164 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.016171 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.014971 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008577 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.010007 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | 0.028164 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.028164 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.016171 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.016171 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.014971 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.014971 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | 0.028164 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.016171 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.014971 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | -0.008577 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.010007 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | -0.008577 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008577 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.010007 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.010007 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.027825 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.009406 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.027825 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.011630 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.014061 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.012916 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.012577 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.016663 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.009797 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011604 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.011444 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011723 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009336 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.013533 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.011978 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012274 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.011444 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.009911 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011723 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.008896 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.017824 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008973 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.016663 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008383 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.027825 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.011444 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011723 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.008746 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009336 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.014759 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.017553 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.030764 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.012577 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.012372 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008687 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.016663 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010845 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.022944 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.019317 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015171 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.016663 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.008746 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009336 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.013533 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.014759 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.017553 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.009406 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.027825 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.011630 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.014061 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009336 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.011978 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.012274 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.011444 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.009911 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011723 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.012916 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.012577 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.016663 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.022944 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.019317 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015171 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.016663 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011604 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.030764 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.012577 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.012372 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008687 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.016663 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010845 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.008896 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.017824 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008973 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.009797 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.016663 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.008351
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= 0.604160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602038 16.382278
2 0.604196 16.441010
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.775793453714527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2664 %
Double Excitation Contribution : 4.7336 %
||T1||/||T2|| : 4.4862
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 | | 0.685481 |
| 3 2 | 1 2 | 31 | | 0.685481 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060138 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050784 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060138 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195209
Printed all double excitations greater than 0.043514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5475 %
Double Excitation Contribution : 4.4525 %
||T1||/||T2|| : 4.6324
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 | | -0.682985 |
| 3 2 | 1 2 | 31 | | 0.682985 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.048099 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.048099 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.048099 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.048099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602039 16.382328
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 -459.777950004051775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2664 %
Double Excitation Contribution : 4.7336 %
||T1||/||T2|| : 4.4862
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 | | 0.685481 |
| 3 2 | 1 2 | 31 | | 0.685481 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060138 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050784 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060138 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195209
Printed all double excitations greater than 0.043514
*******************************************************************************
--------------------------
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= 0.614317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5840224664 15.8920597205
2 0.6055100525 16.4767666820
3 0.6139082709 16.7052938286
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.795967016816292
@@ 4 2 -459.774479430702286
@@ 4 3 -459.766081212337951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9052 %
Double Excitation Contribution (+/-): 0.1984 % / 0.8965 %
||T1||/||T2|| : 9.5046
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 | | 0.690542 |
| 3 2 | 1 2 | 31 | | 0.690542 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022637 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5610 %
Double Excitation Contribution (+/-): 0.2213 % / 1.2177 %
||T1||/||T2|| : 8.2760
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 | | -0.694734 |
| 3 2 | 1 2 | 31 | | 0.694734 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028907 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.1604 % / 0.8457 %
||T1||/||T2|| : 9.9190
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 | | 0.687316 |
| 3 2 | 2 2 | 32 | | 0.687316 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.020729 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.020729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
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= 0.613908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584022 15.892060
2 0.605510 16.476765
3 0.613908 16.705295
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.766081155138409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9052 %
Double Excitation Contribution (+/-): 0.1984 % / 0.8965 %
||T1||/||T2|| : 9.5046
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 | | 0.690542 |
| 3 2 | 1 2 | 31 | | 0.690542 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022637 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5610 %
Double Excitation Contribution (+/-): 0.2213 % / 1.2177 %
||T1||/||T2|| : 8.2760
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 | | -0.694734 |
| 3 2 | 1 2 | 31 | | 0.694734 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028907 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.1604 % / 0.8457 %
||T1||/||T2|| : 9.9190
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 | | 0.687316 |
| 3 2 | 2 2 | 32 | | 0.687316 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.020729 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.020729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
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= 0.605510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584022 15.892057
2 0.605509 16.476738
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.774480467249418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9052 %
Double Excitation Contribution (+/-): 0.1984 % / 0.8965 %
||T1||/||T2|| : 9.5046
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 | | 0.690542 |
| 3 2 | 1 2 | 31 | | 0.690542 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022637 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5610 %
Double Excitation Contribution (+/-): 0.2213 % / 1.2177 %
||T1||/||T2|| : 8.2760
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 | | -0.694734 |
| 3 2 | 1 2 | 31 | | 0.694734 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028907 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584050 15.892817
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.795939196790073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.1980 % / 0.8952 %
||T1||/||T2|| : 9.5116
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 | | 0.690548 |
| 3 2 | 1 2 | 31 | | 0.690548 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022615 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020912
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1070850805
Total MP2 energy: -460.3530362931
Total CC2 energy: -460.3539104548
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4761039 | 12.95545 | 104492.725 | 96.99 |
| ^1A1 | 2 | 0.6093169 | 16.58036 | 133729.609 | 97.81 |
| ^1A1 | 3 | 0.6306316 | 17.16036 | 138407.639 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3867803 | 10.52483 | 84888.465 | 99.36 |
| ^3A1 | 2 | 0.5591692 | 15.21577 | 122723.448 | 99.50 |
| ^3A1 | 3 | 0.5729140 | 15.58978 | 125740.091 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3046440 | 8.28979 | 66861.630 | 96.82 |
| ^1B1 | 2 | 0.4754582 | 12.93788 | 104351.010 | 96.93 |
| ^1B1 | 3 | 0.5626182 | 15.30962 | 123480.421 | 97.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2814563 | 7.65882 | 61772.516 | 99.13 |
| ^3B1 | 2 | 0.4498706 | 12.24160 | 98735.173 | 99.12 |
| ^3B1 | 3 | 0.5468009 | 14.87921 | 120008.935 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3046440 | 8.28979 | 66861.630 | 96.82 |
| ^1B2 | 2 | 0.4754582 | 12.93788 | 104351.010 | 96.93 |
| ^1B2 | 3 | 0.5626182 | 15.30962 | 123480.421 | 97.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2814563 | 7.65882 | 61772.516 | 99.13 |
| ^3B2 | 2 | 0.4498706 | 12.24160 | 98735.173 | 99.12 |
| ^3B2 | 3 | 0.5468009 | 14.87921 | 120008.935 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6093170 | 16.58036 | 133729.626 | 97.40 |
| ^1A2 | 2 | 0.6117706 | 16.64712 | 134268.120 | 97.53 |
| ^1A2 | 3 | 0.6476824 | 17.62433 | 142149.846 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5891080 | 16.03044 | 129294.250 | 99.32 |
| ^3A2 | 2 | 0.6135635 | 16.69591 | 134661.625 | 99.21 |
| ^3A2 | 3 | 0.6189611 | 16.84279 | 135846.267 | 99.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8778065660
2 ^1A1 -459.7445935191
3 ^1A1 -459.7232788442
1 ^3A1 -459.9671301453
2 ^3A1 -459.7947412752
3 ^3A1 -459.7809964406
1 ^1B1 -460.0492664513
2 ^1B1 -459.8784522644
3 ^1B1 -459.7912922537
1 ^3B1 -460.0724541598
2 ^3B1 -459.9040399030
3 ^3B1 -459.8071095088
1 ^1B2 -460.0492664513
2 ^1B2 -459.8784522644
3 ^1B2 -459.7912922537
1 ^3B2 -460.0724541598
2 ^3B2 -459.9040399030
3 ^3B2 -459.8071095088
1 ^1A2 -459.7445934409
2 ^1A2 -459.7421398817
3 ^1A2 -459.7062280939
1 ^3A2 -459.7648024984
2 ^3A2 -459.7403469412
3 ^3A2 -459.7349493157
Total SCF energy: -460.1070850805
Total RSTAR energy: -460.3539104548
Total CCSD energy: -460.3712990569
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4726170 | 12.86056 | 103727.448 | 95.63 |
| ^1A1 | 2 | 0.6039660 | 16.43475 | 132555.220 | 96.62 |
| ^1A1 | 3 | 0.6246516 | 16.99763 | 137095.170 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3835845 | 10.43787 | 84187.075 | 99.11 |
| ^3A1 | 2 | 0.5570463 | 15.15800 | 122257.532 | 99.31 |
| ^3A1 | 3 | 0.5696239 | 15.50025 | 125017.989 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3010045 | 8.19075 | 66062.859 | 95.36 |
| ^1B1 | 2 | 0.4718052 | 12.83847 | 103549.266 | 95.74 |
| ^1B1 | 3 | 0.5578224 | 15.17912 | 122427.859 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2789454 | 7.59049 | 61221.432 | 98.85 |
| ^3B1 | 2 | 0.4473815 | 12.17387 | 98188.883 | 98.91 |
| ^3B1 | 3 | 0.5430681 | 14.77764 | 119189.680 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3010045 | 8.19075 | 66062.859 | 95.36 |
| ^1B2 | 2 | 0.4718052 | 12.83847 | 103549.266 | 95.74 |
| ^1B2 | 3 | 0.5578224 | 15.17912 | 122427.859 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2789454 | 7.59049 | 61221.432 | 98.85 |
| ^3B2 | 2 | 0.4473815 | 12.17387 | 98188.883 | 98.91 |
| ^3B2 | 3 | 0.5430681 | 14.77764 | 119189.680 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6039659 | 16.43475 | 132555.185 | 96.01 |
| ^1A2 | 2 | 0.6059760 | 16.48944 | 132996.349 | 96.18 |
| ^1A2 | 3 | 0.6401925 | 17.42053 | 140506.021 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5854591 | 15.93115 | 128493.415 | 99.07 |
| ^3A2 | 2 | 0.6070903 | 16.51977 | 133240.920 | 98.83 |
| ^3A2 | 3 | 0.6143173 | 16.71642 | 134827.063 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8986820255
2 ^1A1 -459.7673330279
3 ^1A1 -459.7466474929
1 ^3A1 -459.9877145147
2 ^3A1 -459.8142527507
3 ^3A1 -459.8016751790
1 ^1B1 -460.0702945227
2 ^1B1 -459.8994938836
3 ^1B1 -459.8134766823
1 ^3B1 -460.0923536863
2 ^3B1 -459.9239175854
3 ^3B1 -459.8282309102
1 ^1B2 -460.0702945227
2 ^1B2 -459.8994938836
3 ^1B2 -459.8134766823
1 ^3B2 -460.0923536863
2 ^3B2 -459.9239175854
3 ^3B2 -459.8282309102
1 ^1A2 -459.7673331876
2 ^1A2 -459.7653230969
3 ^1A2 -459.7311065152
1 ^3A2 -459.7858399771
2 ^3A2 -459.7642087497
3 ^3A2 -459.7569817509
Total SCF energy: -460.1070850805
Total RSTAR energy: -460.3712990569
Total CC3 energy: -460.3799894832
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4702869 | 12.79716 | 103216.052 | 94.78 |
| ^1A1 | 2 | 0.6020421 | 16.38240 | 132132.974 | 95.99 |
| ^1A1 | 3 | 0.6229281 | 16.95073 | 136716.906 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3832882 | 10.42980 | 84122.038 | 98.97 |
| ^3A1 | 2 | 0.5563073 | 15.13789 | 122095.342 | 99.20 |
| ^3A1 | 3 | 0.5687752 | 15.47716 | 124831.717 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2983598 | 8.11878 | 65482.397 | 94.50 |
| ^1B1 | 2 | 0.4699310 | 12.78747 | 103137.932 | 94.95 |
| ^1B1 | 3 | 0.5554844 | 15.11550 | 121914.740 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2772851 | 7.54531 | 60857.049 | 98.64 |
| ^3B1 | 2 | 0.4461921 | 12.14150 | 97927.836 | 98.68 |
| ^3B1 | 3 | 0.5411859 | 14.72642 | 118776.569 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2983598 | 8.11878 | 65482.397 | 94.50 |
| ^1B2 | 2 | 0.4699310 | 12.78747 | 103137.932 | 94.95 |
| ^1B2 | 3 | 0.5554844 | 15.11550 | 121914.740 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2772851 | 7.54531 | 60857.049 | 98.64 |
| ^3B2 | 2 | 0.4461921 | 12.14150 | 97927.836 | 98.68 |
| ^3B2 | 3 | 0.5411859 | 14.72642 | 118776.569 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6020395 | 16.38233 | 132132.392 | 95.27 |
| ^1A2 | 2 | 0.6041960 | 16.44101 | 132605.700 | 95.55 |
| ^1A2 | 3 | 0.6393557 | 17.39775 | 140322.358 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5840503 | 15.89282 | 128184.220 | 98.91 |
| ^3A2 | 2 | 0.6055090 | 16.47674 | 132893.867 | 98.56 |
| ^3A2 | 3 | 0.6139083 | 16.70530 | 134737.303 | 98.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9097025436
2 ^1A1 -459.7779473508
3 ^1A1 -459.7570614168
1 ^3A1 -459.9967012711
2 ^3A1 -459.8236821662
3 ^3A1 -459.8112143237
1 ^1B1 -460.0816297254
2 ^1B1 -459.9100584829
3 ^1B1 -459.8245050489
1 ^3B1 -460.1027043637
2 ^3B1 -459.9337974294
3 ^3B1 -459.8388036081
1 ^1B2 -460.0816297254
2 ^1B2 -459.9100584829
3 ^1B2 -459.8245050489
1 ^3B2 -460.1027043637
2 ^3B2 -459.9337974294
3 ^3B2 -459.8388036081
1 ^1A2 -459.7779500041
2 ^1A2 -459.7757934537
3 ^1A2 -459.7406337705
1 ^3A2 -459.7959391968
2 ^3A2 -459.7744804672
3 ^3A2 -459.7660811551
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4715.992 1201.106
Date and time (Linux) : Thu Jan 16 09:50:55 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 18 minutes 37 seconds
Total wall time used in DALTON: 20 minutes 1 second
Date and time (Linux) : Thu Jan 16 09:50:55 2020
Host name : nazare094.cluster
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