loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8710 lines
372 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 09:24:23 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 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.05882790 Isotope 1
1 : 0.00000000 0.00000000 -2.04117210 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 -2.0411720977
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.209724 0.000000 1.000000 0.000000
IC 1.209724 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 417763.88 MHz ( 13.935103 cm-1)
@ Nuclear repulsion energy : 8.095238095238 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 -1.04109776 -2.64620638 -8.82679437
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884441 -10.692136 -8.073468 -2.533706 -0.692173
-0.270325 -0.222224 -0.090080 -0.017594
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 09:24:23 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 -459.957341318 1.55D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002888
@ MULPOP H 0.19; Cl -0.19;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.077417581 3.17D-01 -1.20D-01 5 2 2 0
Virial theorem: -V/T = 1.998489
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.085000126 8.50D-02 -7.58D-03 5 2 2 0
Virial theorem: -V/T = 1.999509
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.085771447 2.04D-02 -7.71D-04 5 2 2 0
Virial theorem: -V/T = 1.999263
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 5 -460.085840623 3.02D-03 -6.92D-05 5 2 2 0
Virial theorem: -V/T = 1.999279
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 6 -460.085842078 5.86D-04 -1.46D-06 5 2 2 0
Virial theorem: -V/T = 1.999281
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 7 -460.085842129 1.68D-04 -5.06D-08 5 2 2 0
Virial theorem: -V/T = 1.999282
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 8 -460.085842133 4.05D-05 -4.52D-09 5 2 2 0
Virial theorem: -V/T = 1.999282
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 9 -460.085842134 2.90D-06 -2.12D-10 5 2 2 0
Virial theorem: -V/T = 1.999282
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 10 -460.085842134 4.46D-07 -4.55D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.085842133678 4.46D-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 -104.83878851 -10.56894323 -8.03695426 -1.15398795 -0.65776533
0.14393218 0.31610815 0.38852712 0.58670124 0.65438809
0.96585806 1.43886075 1.61893272 1.67903732 2.22810463
2.23371968 2.33084492 2.38850494 3.40810854 3.70458257
4.15600959 4.54853171 5.12861326 5.38032417 7.07024846
2 B1 -8.03338192 -0.48029750 0.43115828 0.57045450 1.13407518
1.73117633 2.17633061 2.40367814 2.67657263 3.99847379
4.36162381 4.71405493
3 B2 -8.03338192 -0.48029750 0.43115828 0.57045450 1.13407518
1.73117633 2.17633061 2.40367814 2.67657263 3.99847379
4.36162381 4.71405493
4 A2 0.65438809 2.23371968 2.33084492 3.70458257
E(LUMO) : 0.14393218 au (symmetry 1)
- E(HOMO) : -0.48029750 au (symmetry 3)
------------------------------------------
gap : 0.62422968 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.085842133678
@ Nuclear repulsion: 8.095238095238
@ Electronic energy: -468.181080228916
@ Final gradient norm: 0.000000445775
Date and time (Linux) : Thu Jan 16 09:24:23 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 -0.0024 0.5135 -0.6772 -0.3113 0.0188
2 H :s 0.0000 0.0017 0.0021 -0.1467 0.0776 0.0813 -1.7242
3 H :s 0.0000 0.0000 0.0007 -0.1840 0.2092 -2.3560 0.1725
4 H :pz 0.0000 0.0001 -0.0001 0.0163 -0.0141 0.0031 -0.0191
5 H :pz 0.0000 0.0006 0.0003 0.0149 -0.0141 -0.1978 -0.0444
6 H :dxx -0.0000 -0.0000 0.0001 0.0004 0.0022 -0.0166 0.0676
7 H :dyy -0.0000 -0.0000 0.0001 0.0004 0.0022 -0.0166 0.0676
8 H :dzz 0.0000 0.0002 -0.0000 0.0033 0.0001 -0.0392 0.0575
9 Cl :s 1.0000 0.0007 0.0001 -0.0025 0.0003 -0.0149 -0.0074
10 Cl :s -0.0002 -0.9949 0.0045 -0.0255 0.0092 -0.0861 -0.0386
11 Cl :s -0.0005 0.0098 -0.0023 0.8562 0.3587 0.1058 0.0227
12 Cl :s 0.0000 -0.0054 -0.0012 0.0078 -0.0115 -0.2163 -0.1436
13 Cl :s 0.0002 0.0033 0.0012 -0.0411 0.1852 2.5732 1.3529
14 Cl :pz -0.0000 0.0049 1.0064 0.0259 -0.0462 0.1135 0.2319
15 Cl :pz 0.0001 0.0037 0.0251 -0.0985 0.6730 0.1092 0.7279
16 Cl :pz -0.0000 -0.0004 -0.0086 -0.0222 0.0476 -0.2018 -0.3495
17 Cl :pz -0.0000 -0.0016 -0.0113 0.0237 -0.0634 -1.1760 -1.6112
18 Cl :dxx 0.0001 -0.0010 0.0004 -0.0026 0.0118 -0.0199 0.0199
19 Cl :dyy 0.0001 -0.0010 0.0004 -0.0026 0.0118 -0.0199 0.0199
20 Cl :dzz 0.0001 -0.0017 -0.0002 0.0178 -0.0310 -0.0248 -0.1015
21 Cl :dxx 0.0000 -0.0021 0.0000 0.0014 0.0017 -0.1986 -0.0789
22 Cl :dyy 0.0000 -0.0021 0.0000 0.0014 0.0017 -0.1986 -0.0789
23 Cl :dzz 0.0000 -0.0021 -0.0003 0.0110 -0.0308 -0.1094 -0.1615
24 Cl :fxxz -0.0000 -0.0003 -0.0021 0.0011 -0.0012 -0.0246 -0.0511
25 Cl :fyyz -0.0000 -0.0003 -0.0021 0.0011 -0.0012 -0.0246 -0.0511
26 Cl :fzzz -0.0000 -0.0001 -0.0017 -0.0032 0.0070 -0.0431 -0.0472
Orbital 8 9 10 11 12 13 14
1 H :s 0.0572 0.2098 -0.0000 0.9024 0.8483 4.3764 -2.3661
2 H :s 0.0162 -0.9789 -0.0000 -2.9712 3.2816 -1.2657 5.9097
3 H :s 0.8092 -3.0857 -0.0000 -0.1184 -0.7539 -0.2716 2.0123
4 H :pz 0.0079 -0.0678 -0.0000 -0.0687 0.0084 -0.0171 -0.0279
5 H :pz -0.1032 -0.9705 -0.0000 0.3719 1.9863 1.7678 2.5918
6 H :dxx -0.0074 0.0054 -0.0024 0.0857 0.0338 0.2599 -0.2014
7 H :dyy -0.0074 0.0054 0.0024 0.0857 0.0338 0.2599 -0.2014
8 H :dzz -0.0098 -0.0952 -0.0000 0.0769 0.1227 0.3031 -0.0423
9 Cl :s 0.0327 -0.0341 0.0000 -0.0067 0.0882 -0.1166 -0.1584
10 Cl :s 0.1328 -0.1864 0.0000 -0.0121 0.9228 -0.9303 -1.1845
11 Cl :s 0.4580 -0.6509 0.0000 0.0797 2.9134 -2.4916 -2.8568
12 Cl :s 1.3725 -1.2364 -0.0000 -0.4357 -2.7639 0.8502 0.7645
13 Cl :s -6.4687 8.3122 -0.0000 2.3779 5.3928 -3.2306 -3.6619
14 Cl :pz 0.5377 0.5407 -0.0000 0.0370 1.0529 1.7527 -1.2099
15 Cl :pz 2.2800 2.4330 -0.0000 0.0042 4.0872 6.2280 -3.4153
16 Cl :pz -0.7632 -0.8833 0.0000 -0.0743 -1.0621 -2.2688 2.4558
17 Cl :pz -1.1498 -3.4249 -0.0000 -1.0376 -1.1149 -1.6532 3.0537
18 Cl :dxx 0.2048 -0.1864 -0.0814 -0.1176 -0.4980 0.1096 0.1774
19 Cl :dyy 0.2048 -0.1864 0.0814 -0.1176 -0.4980 0.1096 0.1774
20 Cl :dzz 0.2363 -0.0993 -0.0000 0.0332 -0.4590 0.2242 -0.0010
21 Cl :dxx 0.9927 -1.0829 -0.4466 -0.6183 -1.7988 0.9331 0.7211
22 Cl :dyy 0.9927 -1.0829 0.4466 -0.6183 -1.7988 0.9331 0.7211
23 Cl :dzz 1.1092 -0.4827 -0.0000 0.3423 -3.0375 -0.3891 -0.0744
24 Cl :fxxz -0.0874 -0.1029 0.0047 -0.0141 -0.0080 -0.1259 0.3508
25 Cl :fyyz -0.0874 -0.1029 -0.0047 -0.0141 -0.0080 -0.1259 0.3508
26 Cl :fzzz -0.0904 -0.1801 -0.0000 -0.0309 0.0605 -0.1801 0.5095
Orbital 15
1 H :s -4.2333
2 H :s 12.0276
3 H :s 0.7120
4 H :pz -0.1469
5 H :pz 4.1944
6 H :dxx -0.2623
7 H :dyy -0.2623
8 H :dzz -0.3182
9 Cl :s -0.1620
10 Cl :s -1.0765
11 Cl :s -2.1890
12 Cl :s -1.6010
13 Cl :s 3.1965
14 Cl :pz 6.6304
15 Cl :pz 22.1247
16 Cl :pz -9.2134
17 Cl :pz -7.9810
18 Cl :dxx -0.0821
19 Cl :dyy -0.0821
20 Cl :dzz -0.3275
21 Cl :dxx -0.8830
22 Cl :dyy -0.8830
23 Cl :dzz -2.6311
24 Cl :fxxz -0.7430
25 Cl :fyyz -0.7430
26 Cl :fzzz -0.8293
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0086 -0.0058 0.0302 -0.0992 -0.0043 0.1572
2 H :px -0.0001 -0.0274 0.0462 -0.4648 1.5837 -0.1566 0.1072
3 H :dxz -0.0001 -0.0039 0.0058 0.0005 0.0665 -0.0088 0.1374
4 Cl :px 1.0058 0.0118 1.2752 0.1594 -0.2740 3.9157 0.0261
5 Cl :px 0.0188 -0.9325 5.0121 0.6368 -1.0492 12.3819 0.0501
6 Cl :px -0.0083 -0.0154 -1.7876 -0.2181 0.3557 -6.0384 -0.0518
7 Cl :px -0.0089 -0.0392 -3.3879 -0.1565 -0.0252 -5.4278 -0.0451
8 Cl :dxz -0.0006 0.0078 -0.0123 0.1635 0.1036 0.0068 -1.1027
9 Cl :dxz 0.0002 0.0111 0.0018 0.5976 1.0964 -0.1031 0.9365
10 Cl :fxxx -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546
11 Cl :fxyy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546
12 Cl :fxzz -0.0013 -0.0054 -0.1997 -0.0175 -0.0045 -0.7334 0.1375
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1457 -1.2264 -0.2012 0.4575
2 H :px 0.0000 -0.9945 0.9466 0.3980 0.8701
3 H :dxz 0.0000 -0.0655 0.3725 0.2809 1.4407
4 Cl :px 0.0000 0.4309 0.5125 -2.9595 0.3214
5 Cl :px 0.0000 1.3787 2.1578 -12.2064 1.4553
6 Cl :px -0.0000 -0.6429 -0.6908 3.7264 -0.4356
7 Cl :px -0.0000 -0.3178 -1.0653 4.8572 -0.7063
8 Cl :dxz -0.0000 0.5185 -0.0452 0.0411 0.4526
9 Cl :dxz 0.0000 -0.9076 0.2675 0.2088 0.7088
10 Cl :fxxx -0.2041 -0.2185 -0.2341 1.0488 -0.0992
11 Cl :fxyy 0.6124 -0.2185 -0.2341 1.0488 -0.0992
12 Cl :fxzz -0.0000 0.6272 -0.1090 0.9351 -0.8523
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0086 -0.0058 0.0302 -0.0992 -0.0043 0.1572
2 H :py -0.0001 -0.0274 0.0462 -0.4648 1.5837 -0.1566 0.1072
3 H :dyz -0.0001 -0.0039 0.0058 0.0005 0.0665 -0.0088 0.1374
4 Cl :py 1.0058 0.0118 1.2752 0.1594 -0.2740 3.9157 0.0261
5 Cl :py 0.0188 -0.9325 5.0121 0.6368 -1.0492 12.3819 0.0501
6 Cl :py -0.0083 -0.0154 -1.7876 -0.2181 0.3557 -6.0384 -0.0518
7 Cl :py -0.0089 -0.0392 -3.3879 -0.1565 -0.0252 -5.4278 -0.0451
8 Cl :dyz -0.0006 0.0078 -0.0123 0.1635 0.1036 0.0068 -1.1027
9 Cl :dyz 0.0002 0.0111 0.0018 0.5976 1.0964 -0.1031 0.9365
10 Cl :fxxy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546
11 Cl :fyyy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546
12 Cl :fyzz -0.0013 -0.0054 -0.1997 -0.0175 -0.0045 -0.7334 0.1375
Orbital 8 9 10 11 12
1 H :py -0.0000 0.1457 -1.2264 -0.2012 0.4575
2 H :py -0.0000 -0.9945 0.9466 0.3980 0.8701
3 H :dyz -0.0000 -0.0655 0.3725 0.2809 1.4407
4 Cl :py 0.0000 0.4309 0.5125 -2.9595 0.3214
5 Cl :py 0.0000 1.3787 2.1578 -12.2064 1.4553
6 Cl :py -0.0000 -0.6429 -0.6908 3.7264 -0.4356
7 Cl :py -0.0000 -0.3178 -1.0653 4.8572 -0.7063
8 Cl :dyz 0.0000 0.5185 -0.0452 0.0411 0.4526
9 Cl :dyz -0.0000 -0.9076 0.2675 0.2088 0.7088
10 Cl :fxxy 0.6124 -0.2185 -0.2341 1.0488 -0.0992
11 Cl :fyyy -0.2041 -0.2185 -0.2341 1.0488 -0.0992
12 Cl :fyzz -0.0000 0.6272 -0.1090 0.9351 -0.8523
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0048 -0.0232 -0.1989 1.0524
2 Cl :dxy 0.1628 -1.2342 0.0733 0.0098
3 Cl :dxy 0.8932 0.8726 -0.0030 -0.2052
4 Cl :fxyz -0.0093 0.0513 0.9200 0.5075
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 09:24:23 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 : -460.3311952910197533
Iter. 1: Coupled cluster CC2 energy : -460.3311800612978573
Iter. 2: Coupled cluster CC2 energy : -460.3319727596999655
Iter. 3: Coupled cluster CC2 energy : -460.3320023570246349
Iter. 4: Coupled cluster CC2 energy : -460.3319810755743902
Iter. 5: Coupled cluster CC2 energy : -460.3319825300992534
Iter. 6: Coupled cluster CC2 energy : -460.3319828466289891
Iter. 7: Coupled cluster CC2 energy : -460.3319827225895438
Iter. 8: Coupled cluster CC2 energy : -460.3319827215742066
CC2 energy converged to within 0.10D-07 is -460.331982721574
Final 2-norm of the CC vector function: 7.12607250D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0858421337
Total MP2 energy: -460.3311952910
Total CC2 energy: -460.3319827216
+--------------------------------------------+
! 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 0.5234595348 14.2440585208
2 0.6136191944 16.6974276582
3 0.6444469634 17.5362939227
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.808523186738398
@@ 1 2 -459.718363527147119
@@ 1 3 -459.687535758221486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7868 %
Double Excitation Contribution : 3.2132 %
||T1||/||T2|| : 5.4883
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 | | 0.953056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.040457 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.037995 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.056537 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.042635 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048219 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.042635 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8932 %
Double Excitation Contribution : 2.1068 %
||T1||/||T2|| : 6.8165
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 | | -0.698146 |
| 3 3 | 1 2 | 136 | | 0.698146 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042172 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1638 %
Double Excitation Contribution : 2.8362 %
||T1||/||T2|| : 5.8531
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 | | -0.816152 |
| 2 2 | 2 2 | 117 | | 0.337494 |
| 3 3 | 2 2 | 137 | | 0.337494 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.041990 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.039601 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.039601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033682
--------------------------
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 0.4671902142 12.7128924187
2 0.5645863061 15.3631748962
3 0.5795510069 15.7703851188
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.864792507340383
@@ 1 2 -459.767396415427470
@@ 1 3 -459.752431714645923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2424 %
Double Excitation Contribution (+/-): 0.2085 % / 0.5491 %
||T1||/||T2|| : 11.4457
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 | | 0.862105 |
| 1 1 | 2 5 | 86 | | 0.401049 |
| 1 1 | 4 5 | 88 | | -0.243109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.018859 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018291 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.018558 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018291 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.018558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5269 %
Double Excitation Contribution (+/-): 0.1900 % / 0.2831 %
||T1||/||T2|| : 14.5038
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 | | 0.686709 |
| 3 3 | 1 2 | 136 | | 0.686709 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3716 %
Double Excitation Contribution (+/-): 0.1752 % / 0.4533 %
||T1||/||T2|| : 12.5747
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 | | 0.333090 |
| 1 1 | 2 5 | 86 | | -0.457828 |
| 2 2 | 2 2 | 117 | | -0.553215 |
| 3 3 | 2 2 | 137 | | -0.553215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.005429 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.008823 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.005567 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005981 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004407 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.006901 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006617 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.003921 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.005612 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.003472 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004665 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.005423 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.003654 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.008782 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006021 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.009741 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004321 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005671 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.003641 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004975 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004593 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.004049 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.007555 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.013571 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.003737 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004063 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004579 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009625 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012660 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.006711 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004290 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.008972 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005468 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.004039 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005264 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.007479 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.003353 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004057 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.004699 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.003333 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003374 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004162 |
| 2 1 2 1 | 2 4 2 5 | 117 88 | (-) 6874 | 0.003189 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003900 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.003729 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.003821 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | 0.003995 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006125 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004975 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004593 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.004049 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.007555 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.013571 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.003737 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004063 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004579 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009625 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012660 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.006711 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004290 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.008972 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005468 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.004039 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005264 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.007479 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.003353 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004057 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.004699 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.003333 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003374 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004162 |
| 3 1 3 1 | 2 4 2 5 | 137 88 | (-) 9404 | 0.003189 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.003900 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.003729 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.003821 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | 0.003995 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006125 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.007929 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.005627 |
| 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | 0.003286 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.005627 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | 0.004537 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005685 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003607 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005685 |
| 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | 0.003286 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003607 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.007929 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.003279 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004429 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.003210 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | -0.004451 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.003415 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.007272 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.011373 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.003720 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.003445 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.005971 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.003670 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004579 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.011373 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.003821 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.003720 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.005971 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.003394 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.003463 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.003394 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.003463 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.007987 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.007987 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.003279 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004429 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.003210 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | -0.004451 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.003415 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004579 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.011373 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.003821 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.003720 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.005971 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.007272 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.011373 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.003720 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.003445 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.005971 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.003670 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.003394 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.003463 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.003394 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.003463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003171
*******************************************************************************
--------------------------
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 0.3504241563 9.5355263539
2 0.4762789666 12.9602099514
3 0.5718042935 15.5595863230
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.981558565259661
@@ 2 2 -459.855703754968829
@@ 2 3 -459.760178428085965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0621 %
Double Excitation Contribution : 2.9379 %
||T1||/||T2|| : 5.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.949230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.059383 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.048452 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.034995 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.036881 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.038095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution : 2.6239 %
||T1||/||T2|| : 6.0919
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 | | -0.204733 |
| 1 2 | 2 2 | 73 | | 0.919847 |
| 1 2 | 3 2 | 74 | | -0.242014 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.034650 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.051635 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.034570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1811 %
Double Excitation Contribution : 2.8189 %
||T1||/||T2|| : 5.8715
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 | | 0.252675 |
| 1 2 | 3 2 | 74 | | 0.946864 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.066747 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.046271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033579
*******************************************************************************
--------------------------
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 0.3299302224 8.9778580434
2 0.4440838075 12.0841351078
3 0.5565754865 15.1451894040
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.002052499202762
@@ 2 2 -459.887898914054745
@@ 2 3 -459.775407235109071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1653 %
Double Excitation Contribution (+/-): 0.2194 % / 0.6153 %
||T1||/||T2|| : 10.8996
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 | | 0.920496 |
| 1 2 | 2 2 | 73 | | 0.304625 |
| 1 2 | 4 2 | 75 | | -0.209513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027782 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.019823 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.022179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2816 %
Double Excitation Contribution (+/-): 0.1888 % / 0.5296 %
||T1||/||T2|| : 11.7558
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 | | -0.313519 |
| 1 2 | 2 2 | 73 | | 0.879031 |
| 1 2 | 3 2 | 74 | | -0.311392 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1978 %
Double Excitation Contribution (+/-): 0.2087 % / 0.5935 %
||T1||/||T2|| : 11.1198
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 | | 0.312792 |
| 1 2 | 3 2 | 74 | | 0.935902 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.023574 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.022722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017914
*******************************************************************************
--------------------------
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 0.3504241563 9.5355263539
2 0.4762789666 12.9602099514
3 0.5718042935 15.5595863230
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.981558565259661
@@ 3 2 -459.855703754968829
@@ 3 3 -459.760178428085965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0621 %
Double Excitation Contribution : 2.9379 %
||T1||/||T2|| : 5.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.949230 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.034995 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.036881 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.038095 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.048452 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.059383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution : 2.6239 %
||T1||/||T2|| : 6.0919
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 | | -0.204733 |
| 1 3 | 2 2 | 81 | | 0.919847 |
| 1 3 | 3 2 | 82 | | -0.242014 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.034570 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.051635 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.034650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1811 %
Double Excitation Contribution : 2.8189 %
||T1||/||T2|| : 5.8715
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 | | 0.252675 |
| 1 3 | 3 2 | 82 | | 0.946864 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.046271 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.066747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033579
*******************************************************************************
--------------------------
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 0.3299302224 8.9778580434
2 0.4440838075 12.0841351078
3 0.5565754865 15.1451894040
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.002052499202762
@@ 3 2 -459.887898914054745
@@ 3 3 -459.775407235109071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1653 %
Double Excitation Contribution (+/-): 0.2194 % / 0.6153 %
||T1||/||T2|| : 10.8996
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 | | 0.920496 |
| 1 3 | 2 2 | 81 | | 0.304625 |
| 1 3 | 4 2 | 83 | | -0.209513 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.022179 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027782 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.019823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2816 %
Double Excitation Contribution (+/-): 0.1888 % / 0.5296 %
||T1||/||T2|| : 11.7558
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 | | -0.313519 |
| 1 3 | 2 2 | 81 | | 0.879031 |
| 1 3 | 3 2 | 82 | | -0.311392 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1978 %
Double Excitation Contribution (+/-): 0.2087 % / 0.5935 %
||T1||/||T2|| : 11.1198
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 | | 0.312792 |
| 1 3 | 3 2 | 82 | | 0.935902 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.022722 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.023574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017914
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6136192704 16.6974297259
2 0.6164737544 16.7751041864
3 0.6516307892 17.7317757681
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.718363451160371
@@ 4 2 -459.715508967171729
@@ 4 3 -459.680351932370456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4785 %
Double Excitation Contribution : 2.5215 %
||T1||/||T2|| : 6.2176
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 | | 0.696672 |
| 3 2 | 1 2 | 31 | | 0.696660 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044958 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039203 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044960 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6040 %
Double Excitation Contribution : 2.3960 %
||T1||/||T2|| : 6.3824
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 | | 0.696804 |
| 3 2 | 1 2 | 31 | | -0.696802 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036830 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036830 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036830 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8041 %
Double Excitation Contribution : 2.1959 %
||T1||/||T2|| : 6.6739
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 | | 0.697166 |
| 3 2 | 2 2 | 32 | | -0.697171 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.030246 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.030246 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.030245 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.030245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029637
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5941120406 16.1666110002
2 0.6182003034 16.8220859743
3 0.6212871310 16.9060828273
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.737870680987214
@@ 4 2 -459.713782418184337
@@ 4 3 -459.710695590539501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3430 %
Double Excitation Contribution (+/-): 0.1674 % / 0.4897 %
||T1||/||T2|| : 12.2966
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 | | 0.701277 |
| 3 2 | 1 2 | 31 | | 0.701273 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016994 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2398 %
Double Excitation Contribution (+/-): 0.1680 % / 0.5922 %
||T1||/||T2|| : 11.4255
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 | | 0.702594 |
| 3 2 | 1 2 | 31 | | -0.702594 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021521 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4752 %
Double Excitation Contribution (+/-): 0.1240 % / 0.4008 %
||T1||/||T2|| : 13.7679
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 | | 0.698740 |
| 3 2 | 2 2 | 32 | | 0.698734 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004226 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004227 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005541 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005541 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005278 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.007608 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005252 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014026 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003280 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | 0.004350 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003378 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | -0.004204 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.002982 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | 0.003445 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003610 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.005642 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.007049 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005252 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014026 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003610 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.005643 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003280 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.007049 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005278 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.007608 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | 0.004351 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003379 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | 0.004204 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.002982 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.003445 |
| 1 1 3 2 | 4 5 2 1 | 83 55 | (-) 5483 | -0.004741 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003389 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004590 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003389 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.003501 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.004141 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.002990 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.003502 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.004268 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.004141 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.005534 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.003064 |
| 1 1 3 2 | 4 13 2 2 | 83 84 | (-) 8383 | -0.003540 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004590 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | -0.005042 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.005534 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.003415 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.003064 |
| 1 1 3 2 | 15 20 1 2 | 73 91 | (+) 9073 | 0.004830 |
| 1 1 3 2 | 18 20 1 2 | 76 91 | (-) 9076 | 0.003540 |
| 1 1 3 2 | 19 20 1 2 | 77 91 | (+) 9077 | -0.003145 |
| 1 1 3 2 | 18 20 2 2 | 97 91 | (-) 9097 | -0.004741 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.004427 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006433 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008283 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | -0.004463 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.004193 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.003901 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005442 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005923 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005748 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003370 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004104 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003067 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006697 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.004701 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.003226 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004748 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.003566 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004098 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003218 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.002913 |
| 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | 0.004159 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | (+) 14591 | -0.003153 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | (-) 14591 | -0.004430 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.003324 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007321 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004466 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003242 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003731 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005201 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.003994 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.003721 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.005555 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.009462 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003772 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003284 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004136 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.003571 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.005693 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005179 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007022 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003524 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004430 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003797 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006093 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003056 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003067 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.003721 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.005555 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.004427 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006433 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008283 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | -0.004462 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.003994 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006697 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.004701 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.003226 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004748 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.003566 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004098 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003218 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.002913 |
| 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | 0.004159 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | (+) 17491 | 0.003153 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | (-) 17491 | 0.004431 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005201 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.004193 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.003901 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005923 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.003571 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.005693 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005179 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007022 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003524 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004430 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003797 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006093 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004104 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.009462 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003773 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003284 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004136 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.003324 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005442 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007321 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004466 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003243 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003056 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005748 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003370 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.002898
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 : -460.3319827215742066
Iter. 1: Coupled cluster CCSD energy : -460.3451265297131272
Iter. 2: Coupled cluster CCSD energy : -460.3492271281040189
Iter. 3: Coupled cluster CCSD energy : -460.3491584522843709
Iter. 4: Coupled cluster CCSD energy : -460.3491585455817017
Iter. 5: Coupled cluster CCSD energy : -460.3491616036646974
Iter. 6: Coupled cluster CCSD energy : -460.3491614049644340
Iter. 7: Coupled cluster CCSD energy : -460.3491616001423949
Iter. 8: Coupled cluster CCSD energy : -460.3491615969388704
CCSD energy converged to within 0.10D-07 is -460.349161596939
Final 2-norm of the CC vector function: 1.71679686D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0858421337
Total RSTAR energy: -460.3319827216
Total CCSD energy: -460.3491615969
+--------------------------------------------+
! 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 0.5191274412 14.1261762557
2 0.6084547405 16.5568957184
3 0.6372705969 17.3410150590
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.830034155766214
@@ 1 2 -459.740706856428346
@@ 1 3 -459.711890999999468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4297 %
Double Excitation Contribution : 4.5703 %
||T1||/||T2|| : 4.5695
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 | | 0.944097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.044874 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064227 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.045109 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048170 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.045109 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7529 %
Double Excitation Contribution : 3.2471 %
||T1||/||T2|| : 5.4586
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 | | -0.693884 |
| 3 3 | 1 2 | 136 | | 0.693884 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052279 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4623 %
Double Excitation Contribution : 4.5377 %
||T1||/||T2|| : 4.5867
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 | | -0.806748 |
| 2 2 | 2 2 | 117 | | 0.332215 |
| 3 3 | 2 2 | 137 | | 0.332215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.052325 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044267 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042604
--------------------------
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 0.4630741585 12.6008888440
2 0.5628437871 15.3157585413
3 0.5757705418 15.6675134296
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.886087438463107
@@ 1 2 -459.786317809828006
@@ 1 3 -459.773391055142099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9596 %
Double Excitation Contribution (+/-): 0.2080 % / 0.8325 %
||T1||/||T2|| : 9.7526
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 | | 0.859018 |
| 1 1 | 2 5 | 86 | | 0.403210 |
| 1 1 | 4 5 | 88 | | -0.246310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3639 %
Double Excitation Contribution (+/-): 0.2339 % / 0.4022 %
||T1||/||T2|| : 12.4982
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 | | 0.685195 |
| 3 3 | 1 2 | 136 | | 0.685195 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1327 %
Double Excitation Contribution (+/-): 0.1771 % / 0.6902 %
||T1||/||T2|| : 10.6911
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 | | 0.339669 |
| 1 1 | 2 5 | 86 | | -0.472632 |
| 2 2 | 2 2 | 117 | | -0.541407 |
| 3 3 | 2 2 | 137 | | -0.541407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.005562 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.008279 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006015 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005808 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.005926 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.009530 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.007802 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.003897 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.007889 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004394 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.006243 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.006960 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.003859 |
| 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.003790 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.004385 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.009921 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006915 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011235 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004564 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007099 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.003956 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004500 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004104 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005310 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006856 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.017092 |
| 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.003906 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004097 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004984 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004287 |
| 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | -0.004015 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009330 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.014799 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.008018 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005072 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.004057 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.009582 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005494 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.006235 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005237 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.009782 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004045 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005343 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.006300 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004795 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003843 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004260 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004267 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006605 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004500 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004104 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005310 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006856 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.017092 |
| 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.003906 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004097 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004984 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004287 |
| 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | -0.004015 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009330 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.014799 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.008018 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005072 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.004057 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.009582 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005494 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.006235 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005237 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.009782 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004045 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005343 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.006300 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004795 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.003843 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004260 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004267 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006605 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010024 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006172 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006172 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | 0.005387 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005317 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005317 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010024 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004814 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.003991 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | -0.005198 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004473 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009658 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014301 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004660 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.003945 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.005067 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004145 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004255 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.007256 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005613 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004287 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014301 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004267 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.005067 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007256 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.004744 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006089 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.004744 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006089 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008177 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008177 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004814 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.003991 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | -0.005198 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004473 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004287 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014301 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004267 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.005067 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007256 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009658 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014301 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004660 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.003945 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.005067 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004145 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004255 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.007256 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005613 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.004744 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006089 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.004744 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.003725
*******************************************************************************
--------------------------
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 0.3480030751 9.4696453833
2 0.4721457983 12.8477407209
3 0.5667913610 15.4231774923
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.001158521820741
@@ 2 2 -459.877015798629884
@@ 2 3 -459.782370235892870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0667 %
Double Excitation Contribution : 3.9333 %
||T1||/||T2|| : 4.9420
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 | | 0.940761 |
| 1 2 | 2 2 | 73 | | 0.204654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.065247 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.048157 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.045592 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.040536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2381 %
Double Excitation Contribution : 3.7619 %
||T1||/||T2|| : 5.0579
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 | | -0.216330 |
| 1 2 | 2 2 | 73 | | 0.908944 |
| 1 2 | 3 2 | 74 | | -0.249010 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.045448 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.062114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8915 %
Double Excitation Contribution : 4.1085 %
||T1||/||T2|| : 4.8312
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 | | 0.259367 |
| 1 2 | 3 2 | 74 | | 0.937811 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.080878 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040539
*******************************************************************************
--------------------------
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 0.3279209591 8.9231832081
2 0.4413301542 12.0092043891
3 0.5526827334 15.0392622056
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.021240637855783
@@ 2 2 -459.907831442748829
@@ 2 3 -459.796478863507389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9592 %
Double Excitation Contribution (+/-): 0.2014 % / 0.8394 %
||T1||/||T2|| : 9.7509
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 | | 0.915868 |
| 1 2 | 2 2 | 73 | | 0.312369 |
| 1 2 | 4 2 | 75 | | -0.213324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031102 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.022648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0726 %
Double Excitation Contribution (+/-): 0.1782 % / 0.7493 %
||T1||/||T2|| : 10.3357
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 | | -0.319988 |
| 1 2 | 2 2 | 73 | | 0.873775 |
| 1 2 | 3 2 | 74 | | -0.317096 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9260 %
Double Excitation Contribution (+/-): 0.2018 % / 0.8722 %
||T1||/||T2|| : 9.5972
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 | | 0.318001 |
| 1 2 | 3 2 | 74 | | 0.932620 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.028427 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020727
*******************************************************************************
--------------------------
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 0.3480030751 9.4696453833
2 0.4721457983 12.8477407209
3 0.5667913610 15.4231774923
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.001158521820741
@@ 3 2 -459.877015798629884
@@ 3 3 -459.782370235892870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0667 %
Double Excitation Contribution : 3.9333 %
||T1||/||T2|| : 4.9420
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 | | 0.940761 |
| 1 3 | 2 2 | 81 | | 0.204654 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.045592 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.040536 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.048157 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.065247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2381 %
Double Excitation Contribution : 3.7619 %
||T1||/||T2|| : 5.0579
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 | | -0.216330 |
| 1 3 | 2 2 | 81 | | 0.908944 |
| 1 3 | 3 2 | 82 | | -0.249010 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.062114 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.045448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8915 %
Double Excitation Contribution : 4.1085 %
||T1||/||T2|| : 4.8312
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 | | 0.259367 |
| 1 3 | 3 2 | 82 | | 0.937811 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051105 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.080878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040539
*******************************************************************************
--------------------------
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 0.3279209591 8.9231832081
2 0.4413301542 12.0092043891
3 0.5526827334 15.0392622056
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.021240637855783
@@ 3 2 -459.907831442748829
@@ 3 3 -459.796478863507389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9592 %
Double Excitation Contribution (+/-): 0.2014 % / 0.8394 %
||T1||/||T2|| : 9.7509
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 | | 0.915868 |
| 1 3 | 2 2 | 81 | | 0.312369 |
| 1 3 | 4 2 | 83 | | -0.213324 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.022648 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0726 %
Double Excitation Contribution (+/-): 0.1782 % / 0.7493 %
||T1||/||T2|| : 10.3357
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 | | -0.319988 |
| 1 3 | 2 2 | 81 | | 0.873775 |
| 1 3 | 3 2 | 82 | | -0.317096 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9260 %
Double Excitation Contribution (+/-): 0.2018 % / 0.8722 %
||T1||/||T2|| : 9.5972
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 | | 0.318001 |
| 1 3 | 3 2 | 82 | | 0.932620 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026400 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.028427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020727
*******************************************************************************
--------------------------
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 0.6084546891 16.5568943186
2 0.6109406127 16.6245397409
3 0.6441863371 17.5292019225
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.740706907869878
@@ 4 2 -459.738220984265240
@@ 4 3 -459.704975259805622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1223 %
Double Excitation Contribution : 3.8777 %
||T1||/||T2|| : 4.9788
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 | | 0.691619 |
| 3 2 | 1 2 | 31 | | 0.691619 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057444 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046772 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057444 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2922 %
Double Excitation Contribution : 3.7078 %
||T1||/||T2|| : 5.0961
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 | | 0.691941 |
| 3 2 | 1 2 | 31 | | -0.691941 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044286 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044286 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044286 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4114 %
Double Excitation Contribution : 3.5886 %
||T1||/||T2|| : 5.1833
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 | | 0.691939 |
| 3 2 | 2 2 | 32 | | -0.691938 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.038005 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.038005 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.038005 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.038005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037887
*******************************************************************************
--------------------------
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 0.5907244616 16.0744302880
2 0.6119719064 16.6526026718
3 0.6168081690 16.7842040717
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.758437135294741
@@ 4 2 -459.737189690501680
@@ 4 3 -459.732353427894338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0970 %
Double Excitation Contribution (+/-): 0.1606 % / 0.7424 %
||T1||/||T2|| : 10.4758
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 | | 0.700266 |
| 3 2 | 1 2 | 31 | | 0.700266 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020643 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8707 %
Double Excitation Contribution (+/-): 0.1704 % / 0.9589 %
||T1||/||T2|| : 9.3567
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 | | 0.700981 |
| 3 2 | 1 2 | 31 | | -0.700981 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027310 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2198 %
Double Excitation Contribution (+/-): 0.1229 % / 0.6573 %
||T1||/||T2|| : 11.2773
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 | | 0.698038 |
| 3 2 | 2 2 | 32 | | 0.698038 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019203 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.017665
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 : -460.3491615969388704
Iter. 1: Coupled cluster CC3 energy : -460.3570667635174232
Iter. 2: Coupled cluster CC3 energy : -460.3574257780215362
Iter. 3: Coupled cluster CC3 energy : -460.3575300492817064
Iter. 4: Coupled cluster CC3 energy : -460.3575336238453701
Iter. 5: Coupled cluster CC3 energy : -460.3575322999184323
Iter. 6: Coupled cluster CC3 energy : -460.3575323592511381
Iter. 7: Coupled cluster CC3 energy : -460.3575323902375658
Iter. 8: Coupled cluster CC3 energy : -460.3575323764528662
Iter. 9: Coupled cluster CC3 energy : -460.3575323757646629
CC3 energy converged to within 0.10D-07 is -460.357532375765
Final 2-norm of the CC vector function: 8.20147998D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0858421337
Total RSTAR energy: -460.3491615969
Total CC3 energy: -460.3575323758
+--------------------------------------------+
! 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= 0.637271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5167779446 14.0622432027
2 0.6065142272 16.5040916648
3 0.6357866613 17.3006351175
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.840754431127891
@@ 1 2 -459.751018148578339
@@ 1 3 -459.721745714416784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4044 %
Double Excitation Contribution : 5.5956 %
||T1||/||T2|| : 4.1075
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 | | 0.939328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048768 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.049633 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.071415 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049272 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056965 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049272 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2027 %
Double Excitation Contribution : 3.7973 %
||T1||/||T2|| : 5.0333
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 | | -0.691915 |
| 3 3 | 1 2 | 136 | | 0.691915 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056631 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196166
Printed all double excitations greater than 0.038974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6312 %
Double Excitation Contribution : 5.3688 %
||T1||/||T2|| : 4.1984
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 | | -0.804223 |
| 2 2 | 2 2 | 117 | | 0.327791 |
| 3 3 | 2 2 | 137 | | 0.327791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.056326 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.047771 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.047771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046341
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= 0.635787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516778 14.062257
2 0.606515 16.504119
3 0.635788 17.300667
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.721744537207940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4044 %
Double Excitation Contribution : 5.5956 %
||T1||/||T2|| : 4.1075
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 | | 0.939328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048769 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.049633 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.071415 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049272 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056965 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049272 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2027 %
Double Excitation Contribution : 3.7973 %
||T1||/||T2|| : 5.0333
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 | | -0.691915 |
| 3 3 | 1 2 | 136 | | 0.691915 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056631 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196166
Printed all double excitations greater than 0.038974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6312 %
Double Excitation Contribution : 5.3688 %
||T1||/||T2|| : 4.1984
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 | | -0.804223 |
| 2 2 | 2 2 | 117 | | 0.327791 |
| 3 3 | 2 2 | 137 | | 0.327791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.056326 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.047771 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.047771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046341
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= 0.606515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516812 14.063164
2 0.606553 16.505141
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.750979592400313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4171 %
Double Excitation Contribution : 5.5829 %
||T1||/||T2|| : 4.1124
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 | | 0.939402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048723 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.049532 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.071327 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049224 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056835 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049224 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194337
Printed all double excitations greater than 0.047256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2084 %
Double Excitation Contribution : 3.7916 %
||T1||/||T2|| : 5.0372
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 | | -0.691936 |
| 3 3 | 1 2 | 136 | | 0.691936 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056578 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038944
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516909 14.065810
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.840623336750923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4546 %
Double Excitation Contribution : 5.5454 %
||T1||/||T2|| : 4.1271
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 | | 0.939609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048600 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.049234 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.071085 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049101 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056494 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049101 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.194376
Printed all double excitations greater than 0.047097
--------------------------
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= 0.575771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4621783835 12.5765135671
2 0.5621742027 15.2975382233
3 0.5751510465 15.6506561047
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.895353992258663
@@ 1 2 -459.795358173040540
@@ 1 3 -459.782381329279985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2495 % / 0.9925 %
||T1||/||T2|| : 8.9171
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 | | 0.859610 |
| 1 1 | 2 5 | 86 | | 0.400226 |
| 1 1 | 4 5 | 88 | | -0.245429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023846 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022758 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.2750 % / 0.4520 %
||T1||/||T2|| : 11.6854
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 | | 0.684788 |
| 3 3 | 1 2 | 136 | | 0.684788 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9812 %
Double Excitation Contribution (+/-): 0.2081 % / 0.8107 %
||T1||/||T2|| : 9.8565
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 | | 0.343808 |
| 1 1 | 2 5 | 86 | | -0.493176 |
| 2 2 | 2 2 | 117 | | -0.528234 |
| 3 3 | 2 2 | 137 | | -0.528234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.006339 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.009385 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006638 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006462 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006195 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.010958 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.008776 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.004343 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.008806 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004749 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.006661 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.007748 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004184 |
| 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004147 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005897 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.011460 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007927 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.012721 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005267 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007565 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.004228 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004888 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004698 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005310 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.007654 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.018844 |
| 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004115 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004538 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.005263 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004436 |
| 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | -0.004287 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.011435 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017584 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.009587 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005406 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.004910 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.011270 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.006265 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.007164 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005683 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.010240 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004416 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005381 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.007213 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005032 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004112 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004318 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004816 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.007032 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004888 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004698 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005310 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.007654 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.018844 |
| 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004115 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004538 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.005263 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004436 |
| 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | -0.004287 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.011435 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017584 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.009587 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005406 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.004910 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.011270 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.006265 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.007164 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005683 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.010240 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004416 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005381 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.007213 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005032 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004112 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004318 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004816 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.007032 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010530 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.004174 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006706 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006706 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | 0.005912 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005611 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005611 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010530 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004889 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | -0.005497 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004535 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.010479 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014832 |
| 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.004073 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005434 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004495 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.005186 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004278 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004293 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.007158 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005918 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004436 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014832 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004816 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.005186 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007158 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005789 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.007285 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005789 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.007285 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008163 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008163 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004889 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | -0.005497 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004535 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004436 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014832 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004816 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.005186 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007158 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.010479 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014832 |
| 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.004073 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005434 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004495 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.005186 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004278 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004293 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.007158 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005918 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005789 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.007285 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.005789 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.007285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.004037
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= 0.575151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462178 12.576505
2 0.562174 15.297540
3 0.575151 15.650655
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 -459.782381360122429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2495 % / 0.9925 %
||T1||/||T2|| : 8.9171
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 | | 0.859611 |
| 1 1 | 2 5 | 86 | | 0.400225 |
| 1 1 | 4 5 | 88 | | -0.245429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023846 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022758 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.2750 % / 0.4520 %
||T1||/||T2|| : 11.6854
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 | | 0.684788 |
| 3 3 | 1 2 | 136 | | 0.684788 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9812 %
Double Excitation Contribution (+/-): 0.2081 % / 0.8107 %
||T1||/||T2|| : 9.8565
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 | | 0.343806 |
| 1 1 | 2 5 | 86 | | -0.493177 |
| 2 2 | 2 2 | 117 | | -0.528234 |
| 3 3 | 2 2 | 137 | | -0.528234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.006339 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.009385 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006638 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006462 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006195 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.010958 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.008776 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.004343 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.008806 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004749 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.006661 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.007748 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004184 |
| 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004147 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005897 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.011460 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007927 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.012721 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005267 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007565 |
| 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.004228 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004888 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004698 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005310 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.007654 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.018844 |
| 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004115 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004538 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.005263 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004436 |
| 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | -0.004287 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.011435 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017584 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.009587 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005406 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.004910 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.011270 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.006265 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.007164 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005683 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.010240 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004416 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005381 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.007213 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005032 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004112 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004318 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004816 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.007032 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004888 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004698 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005310 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.007654 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.018844 |
| 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004115 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004538 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.005263 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004436 |
| 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | -0.004287 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.011435 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017584 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.009587 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005406 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.004910 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.011270 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.006265 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.007164 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005683 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.010240 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004416 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005381 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.007213 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005032 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004112 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004318 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004816 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.007032 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010530 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.004174 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006706 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006706 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | 0.005912 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005611 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005611 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010530 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004889 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | -0.005497 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004535 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.010479 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014832 |
| 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.004073 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005434 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004495 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.005186 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004278 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004293 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.007158 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005918 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004436 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014832 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004816 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.005186 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007158 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005789 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.007285 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005789 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.007285 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008163 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008163 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004889 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | -0.005497 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004535 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004436 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014832 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004816 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.005186 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007158 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.010479 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014832 |
| 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.004073 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005434 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004495 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.005186 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004278 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004293 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.007158 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005918 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005789 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.007285 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.005789 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.007285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.004037
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= 0.562174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462171 12.576318
2 0.562176 15.297579
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 -459.795356660708762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2495 % / 0.9925 %
||T1||/||T2|| : 8.9171
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 | | 0.859611 |
| 1 1 | 2 5 | 86 | | 0.400225 |
| 1 1 | 4 5 | 88 | | -0.245429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023846 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022758 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.2750 % / 0.4520 %
||T1||/||T2|| : 11.6854
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 | | 0.684788 |
| 3 3 | 1 2 | 136 | | 0.684788 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462258 12.578676
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.895274532778956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7660 %
Double Excitation Contribution (+/-): 0.2477 % / 0.9863 %
||T1||/||T2|| : 8.9465
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 | | 0.859696 |
| 1 1 | 2 5 | 86 | | 0.400169 |
| 1 1 | 4 5 | 88 | | -0.245415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023769 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022608 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022217
*******************************************************************************
--------------------------
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= 0.566791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3457303933 9.4078025654
2 0.4705311629 12.8038042568
3 0.5645103398 15.3611077471
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.011801982454813
@@ 2 2 -459.887001212852624
@@ 2 3 -459.793022035951651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3302 %
Double Excitation Contribution : 4.6698 %
||T1||/||T2|| : 4.5182
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 | | 0.936568 |
| 1 2 | 2 2 | 73 | | 0.206100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.073119 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.056491 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.049484 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.049066 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6697 %
Double Excitation Contribution : 4.3303 %
||T1||/||T2|| : 4.7003
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 | | -0.214392 |
| 1 2 | 2 2 | 73 | | 0.906648 |
| 1 2 | 3 2 | 74 | | -0.248413 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.049156 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.068724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1770 %
Double Excitation Contribution : 4.8230 %
||T1||/||T2|| : 4.4423
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 | | 0.259762 |
| 1 2 | 3 2 | 74 | | 0.933933 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088329 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043923
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= 0.564510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345732 9.407840
2 0.470533 12.803850
3 0.564512 15.361150
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 -459.793020476775155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3302 %
Double Excitation Contribution : 4.6698 %
||T1||/||T2|| : 4.5182
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 | | 0.936570 |
| 1 2 | 2 2 | 73 | | 0.206093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.073119 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.056491 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.049484 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.049067 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6697 %
Double Excitation Contribution : 4.3303 %
||T1||/||T2|| : 4.7003
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 | | -0.214383 |
| 1 2 | 2 2 | 73 | | 0.906650 |
| 1 2 | 3 2 | 74 | | -0.248412 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.049156 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.068724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1770 %
Double Excitation Contribution : 4.8230 %
||T1||/||T2|| : 4.4423
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 | | 0.259758 |
| 1 2 | 3 2 | 74 | | 0.933934 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088329 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043923
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= 0.470533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345838 9.410724
2 0.470633 12.806588
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= 0.470633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345838 9.410722
2 0.470633 12.806586
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.886898981394268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3577 %
Double Excitation Contribution : 4.6423 %
||T1||/||T2|| : 4.5322
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 | | 0.936763 |
| 1 2 | 2 2 | 73 | | 0.205925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.072777 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.056126 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.049360 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.048724 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6896 %
Double Excitation Contribution : 4.3104 %
||T1||/||T2|| : 4.7117
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 | | -0.214303 |
| 1 2 | 2 2 | 73 | | 0.906777 |
| 1 2 | 3 2 | 74 | | -0.248413 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.049057 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.068480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041523
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345972 9.414385
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345972 9.414382
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 -460.011560175980833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3904 %
Double Excitation Contribution : 4.6096 %
||T1||/||T2|| : 4.5490
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 | | 0.936978 |
| 1 2 | 2 2 | 73 | | 0.205763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.072373 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.055690 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.049211 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.048292 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042940
*******************************************************************************
--------------------------
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= 0.552683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3264105881 8.8820839236
2 0.4403683861 11.9830333484
3 0.5509581014 14.9923325809
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.031121787642462
@@ 2 2 -459.917163989654455
@@ 2 3 -459.806574274360685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.2463 % / 0.9941 %
||T1||/||T2|| : 8.9227
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 | | 0.915384 |
| 1 2 | 2 2 | 73 | | 0.310960 |
| 1 2 | 4 2 | 75 | | -0.213241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.035116 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.026523 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9121 %
Double Excitation Contribution (+/-): 0.2166 % / 0.8712 %
||T1||/||T2|| : 9.5354
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 | | -0.316632 |
| 1 2 | 2 2 | 73 | | 0.874809 |
| 1 2 | 3 2 | 74 | | -0.315421 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7167 %
Double Excitation Contribution (+/-): 0.2460 % / 1.0373 %
||T1||/||T2|| : 8.7707
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 | | 0.317723 |
| 1 2 | 3 2 | 74 | | 0.931686 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.031290 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022657
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= 0.550958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326410 8.882064
2 0.440368 11.983023
3 0.550958 14.992320
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.806574745409307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.2463 % / 0.9941 %
||T1||/||T2|| : 8.9227
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 | | 0.915387 |
| 1 2 | 2 2 | 73 | | 0.310952 |
| 1 2 | 4 2 | 75 | | -0.213241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.035117 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.026523 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9122 %
Double Excitation Contribution (+/-): 0.2166 % / 0.8712 %
||T1||/||T2|| : 9.5354
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 | | -0.316621 |
| 1 2 | 2 2 | 73 | | 0.874813 |
| 1 2 | 3 2 | 74 | | -0.315420 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7167 %
Double Excitation Contribution (+/-): 0.2460 % / 1.0373 %
||T1||/||T2|| : 8.7707
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 | | 0.317719 |
| 1 2 | 3 2 | 74 | | 0.931687 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.031290 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022656
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= 0.440368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326513 8.884865
2 0.440458 11.985468
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.917074514903845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2443 % / 0.9876 %
||T1||/||T2|| : 8.9540
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 | | 0.915494 |
| 1 2 | 2 2 | 73 | | 0.310816 |
| 1 2 | 4 2 | 75 | | -0.213192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034921 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.026333 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9190 %
Double Excitation Contribution (+/-): 0.2149 % / 0.8662 %
||T1||/||T2|| : 9.5659
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 | | -0.316553 |
| 1 2 | 2 2 | 73 | | 0.874872 |
| 1 2 | 3 2 | 74 | | -0.315424 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020794
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326615 8.887651
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326615 8.887652
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 -460.030917181383757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7761 %
Double Excitation Contribution (+/-): 0.2425 % / 0.9814 %
||T1||/||T2|| : 8.9835
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 | | 0.915586 |
| 1 2 | 2 2 | 73 | | 0.310702 |
| 1 2 | 4 2 | 75 | | -0.213162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034741 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.026159 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022126
*******************************************************************************
--------------------------
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= 0.566791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3457303933 9.4078025654
2 0.4705311629 12.8038042568
3 0.5645103398 15.3611077471
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.011801982454813
@@ 3 2 -459.887001212852624
@@ 3 3 -459.793022035951594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3302 %
Double Excitation Contribution : 4.6698 %
||T1||/||T2|| : 4.5182
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 | | 0.936568 |
| 1 3 | 2 2 | 81 | | 0.206100 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.049484 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.049066 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043665 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.056491 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.073119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6697 %
Double Excitation Contribution : 4.3303 %
||T1||/||T2|| : 4.7003
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 | | -0.214392 |
| 1 3 | 2 2 | 81 | | 0.906648 |
| 1 3 | 3 2 | 82 | | -0.248413 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.068724 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.049156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1770 %
Double Excitation Contribution : 4.8230 %
||T1||/||T2|| : 4.4423
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 | | 0.259762 |
| 1 3 | 3 2 | 82 | | 0.933933 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057816 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043923
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= 0.564510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345732 9.407840
2 0.470533 12.803850
3 0.564512 15.361150
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 -459.793020476775155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3302 %
Double Excitation Contribution : 4.6698 %
||T1||/||T2|| : 4.5182
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 | | 0.936570 |
| 1 3 | 2 2 | 81 | | 0.206093 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.049484 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.049067 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043665 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.056491 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.073119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6697 %
Double Excitation Contribution : 4.3303 %
||T1||/||T2|| : 4.7003
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 | | -0.214383 |
| 1 3 | 2 2 | 81 | | 0.906650 |
| 1 3 | 3 2 | 82 | | -0.248412 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.068724 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.049156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1770 %
Double Excitation Contribution : 4.8230 %
||T1||/||T2|| : 4.4423
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 | | 0.259758 |
| 1 3 | 3 2 | 82 | | 0.933934 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057816 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043923
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= 0.470533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345838 9.410724
2 0.470633 12.806588
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= 0.470633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345838 9.410722
2 0.470633 12.806586
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.886898981394211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3577 %
Double Excitation Contribution : 4.6423 %
||T1||/||T2|| : 4.5322
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 | | 0.936763 |
| 1 3 | 2 2 | 81 | | 0.205925 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.049360 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.048724 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043464 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.056126 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.072777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6896 %
Double Excitation Contribution : 4.3104 %
||T1||/||T2|| : 4.7117
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 | | -0.214303 |
| 1 3 | 2 2 | 81 | | 0.906777 |
| 1 3 | 3 2 | 82 | | -0.248413 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.068480 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.049057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041523
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345972 9.414385
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345972 9.414382
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 -460.011560175980833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3904 %
Double Excitation Contribution : 4.6096 %
||T1||/||T2|| : 4.5490
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 | | 0.936978 |
| 1 3 | 2 2 | 81 | | 0.205763 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.049211 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.048292 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043231 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.055690 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.072373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042940
*******************************************************************************
--------------------------
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= 0.552683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3264105881 8.8820839236
2 0.4403683861 11.9830333484
3 0.5509581014 14.9923325809
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.031121787642462
@@ 3 2 -459.917163989654455
@@ 3 3 -459.806574274360685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.2463 % / 0.9941 %
||T1||/||T2|| : 8.9227
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 | | 0.915384 |
| 1 3 | 2 2 | 81 | | 0.310960 |
| 1 3 | 4 2 | 83 | | -0.213241 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022730 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.026523 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.035116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9121 %
Double Excitation Contribution (+/-): 0.2166 % / 0.8712 %
||T1||/||T2|| : 9.5354
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 | | -0.316632 |
| 1 3 | 2 2 | 81 | | 0.874809 |
| 1 3 | 3 2 | 82 | | -0.315421 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7167 %
Double Excitation Contribution (+/-): 0.2460 % / 1.0373 %
||T1||/||T2|| : 8.7707
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 | | 0.317723 |
| 1 3 | 3 2 | 82 | | 0.931686 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029804 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.031290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022657
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= 0.550958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326410 8.882064
2 0.440368 11.983023
3 0.550958 14.992320
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.806574745409307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.2463 % / 0.9941 %
||T1||/||T2|| : 8.9227
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 | | 0.915387 |
| 1 3 | 2 2 | 81 | | 0.310952 |
| 1 3 | 4 2 | 83 | | -0.213241 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022730 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.026523 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.035117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9122 %
Double Excitation Contribution (+/-): 0.2166 % / 0.8712 %
||T1||/||T2|| : 9.5354
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 | | -0.316621 |
| 1 3 | 2 2 | 81 | | 0.874813 |
| 1 3 | 3 2 | 82 | | -0.315420 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7167 %
Double Excitation Contribution (+/-): 0.2460 % / 1.0373 %
||T1||/||T2|| : 8.7707
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 | | 0.317719 |
| 1 3 | 3 2 | 82 | | 0.931687 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029804 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.031290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022656
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= 0.440368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326513 8.884865
2 0.440458 11.985468
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.917074514903845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2443 % / 0.9876 %
||T1||/||T2|| : 8.9540
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 | | 0.915494 |
| 1 3 | 2 2 | 81 | | 0.310816 |
| 1 3 | 4 2 | 83 | | -0.213192 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022549 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.026333 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9190 %
Double Excitation Contribution (+/-): 0.2149 % / 0.8662 %
||T1||/||T2|| : 9.5659
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 | | -0.316553 |
| 1 3 | 2 2 | 81 | | 0.874872 |
| 1 3 | 3 2 | 82 | | -0.315424 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020794
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326615 8.887651
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326615 8.887652
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 -460.030917181383757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7761 %
Double Excitation Contribution (+/-): 0.2425 % / 0.9814 %
||T1||/||T2|| : 8.9835
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 | | 0.915586 |
| 1 3 | 2 2 | 81 | | 0.310702 |
| 1 3 | 4 2 | 83 | | -0.213162 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022374 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.026159 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022126
*******************************************************************************
--------------------------
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= 0.644186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6065060513 16.5038691885
2 0.6091264119 16.5751728279
3 0.6435403330 17.5116232567
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.751026324432473
@@ 4 2 -459.748405963817277
@@ 4 3 -459.713992042733651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4691 %
Double Excitation Contribution : 4.5309 %
||T1||/||T2|| : 4.5903
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 | | 0.689272 |
| 3 2 | 1 2 | 31 | | 0.689272 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060939 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051914 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060939 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6803 %
Double Excitation Contribution : 4.3197 %
||T1||/||T2|| : 4.7064
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 | | 0.689753 |
| 3 2 | 1 2 | 31 | | -0.689753 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049457 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049457 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049457 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0284 %
Double Excitation Contribution : 3.9716 %
||T1||/||T2|| : 4.9172
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 | | 0.690587 |
| 3 2 | 2 2 | 32 | | -0.690587 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039946 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039946 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039946 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039858
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= 0.643540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606507 16.503885
2 0.609127 16.575185
3 0.643541 17.511637
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 -459.713991529286034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4691 %
Double Excitation Contribution : 4.5309 %
||T1||/||T2|| : 4.5903
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 | | 0.689272 |
| 3 2 | 1 2 | 31 | | 0.689272 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060939 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051914 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060939 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6803 %
Double Excitation Contribution : 4.3197 %
||T1||/||T2|| : 4.7064
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 | | 0.689753 |
| 3 2 | 1 2 | 31 | | -0.689753 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049457 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049457 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049457 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0284 %
Double Excitation Contribution : 3.9716 %
||T1||/||T2|| : 4.9172
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 | | 0.690587 |
| 3 2 | 2 2 | 32 | | -0.690587 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039946 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039946 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039946 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039858
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= 0.609127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606550 16.505060
2 0.609162 16.576141
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.748370384894940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4770 %
Double Excitation Contribution : 4.5230 %
||T1||/||T2|| : 4.5945
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 | | 0.689301 |
| 3 2 | 1 2 | 31 | | 0.689301 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060888 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051846 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060888 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6872 %
Double Excitation Contribution : 4.3128 %
||T1||/||T2|| : 4.7103
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 | | 0.689778 |
| 3 2 | 1 2 | 31 | | -0.689778 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049400 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049400 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049400 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041535
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606552 16.505122
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 -459.750980297141268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4770 %
Double Excitation Contribution : 4.5230 %
||T1||/||T2|| : 4.5945
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 | | 0.689301 |
| 3 2 | 1 2 | 31 | | 0.689301 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060888 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051846 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060888 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042534
*******************************************************************************
--------------------------
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= 0.616808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5892569593 16.0344975190
2 0.6104756742 16.6118881209
3 0.6166570879 16.7800929442
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.768275416423307
@@ 4 2 -459.747056701586700
@@ 4 3 -459.740875287879192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.1865 % / 0.8683 %
||T1||/||T2|| : 9.6853
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 | | 0.699932 |
| 3 2 | 1 2 | 31 | | 0.699932 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023227 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6598 %
Double Excitation Contribution (+/-): 0.2080 % / 1.1321 %
||T1||/||T2|| : 8.5800
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 | | 0.700229 |
| 3 2 | 1 2 | 31 | | -0.700229 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029233 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1270 %
Double Excitation Contribution (+/-): 0.1404 % / 0.7326 %
||T1||/||T2|| : 10.6559
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 | | 0.697733 |
| 3 2 | 2 2 | 32 | | 0.697733 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020207 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018687
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= 0.616657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589257 16.034498
2 0.610476 16.611888
3 0.616657 16.780094
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 -459.740875242234949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.1865 % / 0.8683 %
||T1||/||T2|| : 9.6853
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 | | 0.699932 |
| 3 2 | 1 2 | 31 | | 0.699932 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023227 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6598 %
Double Excitation Contribution (+/-): 0.2080 % / 1.1321 %
||T1||/||T2|| : 8.5800
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 | | 0.700229 |
| 3 2 | 1 2 | 31 | | -0.700229 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029233 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1270 %
Double Excitation Contribution (+/-): 0.1404 % / 0.7326 %
||T1||/||T2|| : 10.6559
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 | | 0.697733 |
| 3 2 | 2 2 | 32 | | 0.697733 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020207 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018687
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= 0.610476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589257 16.034506
2 0.610476 16.611884
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.747056843909490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.1865 % / 0.8683 %
||T1||/||T2|| : 9.6853
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 | | 0.699932 |
| 3 2 | 1 2 | 31 | | 0.699932 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023227 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6598 %
Double Excitation Contribution (+/-): 0.2080 % / 1.1321 %
||T1||/||T2|| : 8.5800
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 | | 0.700229 |
| 3 2 | 1 2 | 31 | | -0.700229 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029233 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023153
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589258 16.034538
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.768273932976399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9452 %
Double Excitation Contribution (+/-): 0.1865 % / 0.8683 %
||T1||/||T2|| : 9.6853
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 | | 0.699932 |
| 3 2 | 1 2 | 31 | | 0.699932 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023227 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020541
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0858421337
Total MP2 energy: -460.3311952910
Total CC2 energy: -460.3319827216
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5234595 | 14.24406 | 114886.087 | 96.79 |
| ^1A1 | 2 | 0.6136192 | 16.69743 | 134673.845 | 97.89 |
| ^1A1 | 3 | 0.6444470 | 17.53629 | 141439.758 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4671902 | 12.71289 | 102536.399 | 99.24 |
| ^3A1 | 2 | 0.5645863 | 15.36317 | 123912.370 | 99.53 |
| ^3A1 | 3 | 0.5795510 | 15.77039 | 127196.742 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3504242 | 9.53553 | 76909.212 | 97.06 |
| ^1B1 | 2 | 0.4762790 | 12.96021 | 104531.150 | 97.38 |
| ^1B1 | 3 | 0.5718043 | 15.55959 | 125496.535 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3299302 | 8.97786 | 72411.313 | 99.17 |
| ^3B1 | 2 | 0.4440838 | 12.08414 | 97465.129 | 99.28 |
| ^3B1 | 3 | 0.5565755 | 15.14519 | 122154.199 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3504242 | 9.53553 | 76909.212 | 97.06 |
| ^1B2 | 2 | 0.4762790 | 12.96021 | 104531.150 | 97.38 |
| ^1B2 | 3 | 0.5718043 | 15.55959 | 125496.535 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3299302 | 8.97786 | 72411.313 | 99.17 |
| ^3B2 | 2 | 0.4440838 | 12.08414 | 97465.129 | 99.28 |
| ^3B2 | 3 | 0.5565755 | 15.14519 | 122154.199 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6136193 | 16.69743 | 134673.862 | 97.48 |
| ^1A2 | 2 | 0.6164738 | 16.77510 | 135300.349 | 97.60 |
| ^1A2 | 3 | 0.6516308 | 17.73178 | 143016.426 | 97.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5941120 | 16.16661 | 130392.520 | 99.34 |
| ^3A2 | 2 | 0.6182003 | 16.82209 | 135679.282 | 99.24 |
| ^3A2 | 3 | 0.6212871 | 16.90608 | 136356.763 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8085231867
2 ^1A1 -459.7183635271
3 ^1A1 -459.6875357582
1 ^3A1 -459.8647925073
2 ^3A1 -459.7673964154
3 ^3A1 -459.7524317146
1 ^1B1 -459.9815585653
2 ^1B1 -459.8557037550
3 ^1B1 -459.7601784281
1 ^3B1 -460.0020524992
2 ^3B1 -459.8878989141
3 ^3B1 -459.7754072351
1 ^1B2 -459.9815585653
2 ^1B2 -459.8557037550
3 ^1B2 -459.7601784281
1 ^3B2 -460.0020524992
2 ^3B2 -459.8878989141
3 ^3B2 -459.7754072351
1 ^1A2 -459.7183634512
2 ^1A2 -459.7155089672
3 ^1A2 -459.6803519324
1 ^3A2 -459.7378706810
2 ^3A2 -459.7137824182
3 ^3A2 -459.7106955905
Total SCF energy: -460.0858421337
Total RSTAR energy: -460.3319827216
Total CCSD energy: -460.3491615969
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5191274 | 14.12618 | 113935.303 | 95.43 |
| ^1A1 | 2 | 0.6084547 | 16.55690 | 133540.379 | 96.75 |
| ^1A1 | 3 | 0.6372706 | 17.34102 | 139864.728 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4630742 | 12.60089 | 101633.029 | 98.96 |
| ^3A1 | 2 | 0.5628438 | 15.31576 | 123529.932 | 99.36 |
| ^3A1 | 3 | 0.5757705 | 15.66751 | 126367.026 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3480031 | 9.46965 | 76377.846 | 96.07 |
| ^1B1 | 2 | 0.4721458 | 12.84774 | 103624.024 | 96.24 |
| ^1B1 | 3 | 0.5667914 | 15.42318 | 124396.324 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3279210 | 8.92318 | 71970.331 | 98.96 |
| ^3B1 | 2 | 0.4413302 | 12.00920 | 96860.772 | 99.07 |
| ^3B1 | 3 | 0.5526827 | 15.03926 | 121299.838 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3480031 | 9.46965 | 76377.846 | 96.07 |
| ^1B2 | 2 | 0.4721458 | 12.84774 | 103624.024 | 96.24 |
| ^1B2 | 3 | 0.5667914 | 15.42318 | 124396.324 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3279210 | 8.92318 | 71970.331 | 98.96 |
| ^3B2 | 2 | 0.4413302 | 12.00920 | 96860.772 | 99.07 |
| ^3B2 | 3 | 0.5526827 | 15.03926 | 121299.838 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6084547 | 16.55689 | 133540.367 | 96.12 |
| ^1A2 | 2 | 0.6109406 | 16.62454 | 134085.965 | 96.29 |
| ^1A2 | 3 | 0.6441863 | 17.52920 | 141382.558 | 96.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5907245 | 16.07443 | 129649.032 | 99.10 |
| ^3A2 | 2 | 0.6119719 | 16.65260 | 134312.307 | 98.87 |
| ^3A2 | 3 | 0.6168082 | 16.78420 | 135373.744 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8300341558
2 ^1A1 -459.7407068564
3 ^1A1 -459.7118910000
1 ^3A1 -459.8860874385
2 ^3A1 -459.7863178098
3 ^3A1 -459.7733910551
1 ^1B1 -460.0011585218
2 ^1B1 -459.8770157986
3 ^1B1 -459.7823702359
1 ^3B1 -460.0212406379
2 ^3B1 -459.9078314427
3 ^3B1 -459.7964788635
1 ^1B2 -460.0011585218
2 ^1B2 -459.8770157986
3 ^1B2 -459.7823702359
1 ^3B2 -460.0212406379
2 ^3B2 -459.9078314427
3 ^3B2 -459.7964788635
1 ^1A2 -459.7407069079
2 ^1A2 -459.7382209843
3 ^1A2 -459.7049752598
1 ^3A2 -459.7584371353
2 ^3A2 -459.7371896905
3 ^3A2 -459.7323534279
Total SCF energy: -460.0858421337
Total RSTAR energy: -460.3491615969
Total CC3 energy: -460.3575323758
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5169090 | 14.06581 | 113448.420 | 94.45 |
| ^1A1 | 2 | 0.6065528 | 16.50514 | 133122.947 | 96.21 |
| ^1A1 | 3 | 0.6357878 | 17.30067 | 139539.300 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4622578 | 12.57868 | 101453.869 | 98.77 |
| ^3A1 | 2 | 0.5621757 | 15.29758 | 123383.307 | 99.27 |
| ^3A1 | 3 | 0.5751510 | 15.65066 | 126231.056 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3459722 | 9.41438 | 75932.120 | 95.39 |
| ^1B1 | 2 | 0.4706334 | 12.80659 | 103292.090 | 95.69 |
| ^1B1 | 3 | 0.5645119 | 15.36115 | 123896.040 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3266152 | 8.88765 | 71683.749 | 98.78 |
| ^3B1 | 2 | 0.4404579 | 11.98547 | 96669.326 | 98.92 |
| ^3B1 | 3 | 0.5509576 | 14.99232 | 120921.222 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3459722 | 9.41438 | 75932.120 | 95.39 |
| ^1B2 | 2 | 0.4706334 | 12.80659 | 103292.090 | 95.69 |
| ^1B2 | 3 | 0.5645119 | 15.36115 | 123896.040 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3266152 | 8.88765 | 71683.749 | 98.78 |
| ^3B2 | 2 | 0.4404579 | 11.98547 | 96669.326 | 98.92 |
| ^3B2 | 3 | 0.5509576 | 14.99232 | 120921.222 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6065521 | 16.50512 | 133122.793 | 95.48 |
| ^1A2 | 2 | 0.6091620 | 16.57614 | 133695.602 | 95.69 |
| ^1A2 | 3 | 0.6435408 | 17.51164 | 141240.889 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5892584 | 16.03454 | 129327.278 | 98.95 |
| ^3A2 | 2 | 0.6104755 | 16.61188 | 133983.891 | 98.66 |
| ^3A2 | 3 | 0.6166571 | 16.78009 | 135340.596 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8406233368
2 ^1A1 -459.7509795924
3 ^1A1 -459.7217445372
1 ^3A1 -459.8952745328
2 ^3A1 -459.7953566607
3 ^3A1 -459.7823813601
1 ^1B1 -460.0115601760
2 ^1B1 -459.8868989814
3 ^1B1 -459.7930204768
1 ^3B1 -460.0309171814
2 ^3B1 -459.9170745149
3 ^3B1 -459.8065747454
1 ^1B2 -460.0115601760
2 ^1B2 -459.8868989814
3 ^1B2 -459.7930204768
1 ^3B2 -460.0309171814
2 ^3B2 -459.9170745149
3 ^3B2 -459.8065747454
1 ^1A2 -459.7509802971
2 ^1A2 -459.7483703849
3 ^1A2 -459.7139915293
1 ^3A2 -459.7682739330
2 ^3A2 -459.7470568439
3 ^3A2 -459.7408752422
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3906.165 990.856
Date and time (Linux) : Thu Jan 16 09:40:54 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 5 minutes 7 seconds
Total wall time used in DALTON: 16 minutes 31 seconds
Date and time (Linux) : Thu Jan 16 09:40:54 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink