loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/BF/TZ/bf_bf-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8545 lines
351 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) : Wed Oct 9 15:40:41 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.51363560 Isotope 1
5 : 0.00000000 0.00000000 -0.88636440 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8863644034
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.825626 0.000000 1.000000 0.000000
IC 3.825626 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 132103.61 MHz ( 4.406502 cm-1)
@ Nuclear repulsion energy : 32.142857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.19089835 0.48521518 1.61850363
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.17 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: 6 2 2 0
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
-26.391464 -7.826196 -1.788232 -0.746174 -0.325980
-0.107055
Huckel EWMO eigenvalues for symmetry : 2
-0.838697 -0.201203
Huckel EWMO eigenvalues for symmetry : 3
-0.838697 -0.201203
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:40:41 2019
Host name : nazare079.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 14
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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 14 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 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -122.324171355 4.76D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.970073
@ MULPOP B -0.06; F 0.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.007033407 1.43D+00 -6.83D-01 5 1 1 0
Virial theorem: -V/T = 1.938727
@ MULPOP B -0.59; F 0.59;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.061385141 3.08D-01 -5.44D-02 5 1 1 0
Virial theorem: -V/T = 1.957542
@ MULPOP B -0.71; F 0.71;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.066707242 8.01D-02 -5.32D-03 5 1 1 0
Virial theorem: -V/T = 1.954649
@ MULPOP B -0.67; F 0.67;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.067253934 1.75D-02 -5.47D-04 5 1 1 0
Virial theorem: -V/T = 1.955143
@ MULPOP B -0.69; F 0.69;
-----------------------------------------------------------------------------
@ 6 -123.067307501 3.64D-03 -5.36D-05 5 1 1 0
Virial theorem: -V/T = 1.955089
@ MULPOP B -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 7 -123.067309800 6.05D-04 -2.30D-06 5 1 1 0
Virial theorem: -V/T = 1.955110
@ MULPOP B -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 8 -123.067309853 7.51D-05 -5.23D-08 5 1 1 0
Virial theorem: -V/T = 1.955106
@ MULPOP B -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 9 -123.067309853 8.58D-06 -7.24D-10 5 1 1 0
Virial theorem: -V/T = 1.955106
@ MULPOP B -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 10 -123.067309853 9.34D-07 -7.13D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.067309853359 9.34D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.47022911 -7.69153062 -1.94807737 -0.99824899 -0.35033446
0.14707982 0.24466645 0.54629700 0.54688311 0.75881496
0.93907989 0.96273613 1.64238552 1.73897309 2.01332763
2.04418125 2.39796698 2.62382633 3.05581498 3.28509751
3.74224541 4.85000084 5.74840365 6.74315262 7.43946311
2 B1 -1.04171944 0.14631407 0.42320190 0.69051686 0.91234548
1.24675471 1.93290535 2.12057162 2.38621427 2.72255462
3.46748154 5.99436379 7.24665314 7.90451777 9.01420366
10.70444806
3 B2 -1.04171944 0.14631407 0.42320190 0.69051686 0.91234548
1.24675471 1.93290535 2.12057162 2.38621427 2.72255462
3.46748154 5.99436379 7.24665314 7.90451777 9.01420366
10.70444806
4 A2 0.54629700 1.73897309 2.04418125 3.05581498 7.43946311
9.15148978
E(LUMO) : 0.14631407 au (symmetry 2)
- E(HOMO) : -0.35033446 au (symmetry 1)
------------------------------------------
gap : 0.49664853 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.401 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.067309853359
@ Nuclear repulsion: 32.142857142857
@ Electronic energy: -155.210166996217
@ Final gradient norm: 0.000000934476
Date and time (Linux) : Wed Oct 9 15:40:41 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0018 0.9891 -0.0769 0.0382 0.0064 0.0273 -0.1035
2 B :s 0.0059 0.0105 0.6236 -0.5605 0.6814 0.0100 -0.0866
3 B :s 0.0005 0.0218 -0.0340 0.0254 -0.0471 -0.7656 0.5517
4 B :s -0.0031 -0.0078 -0.2362 0.2429 0.3310 2.8723 -3.3471
5 B :pz -0.0009 0.0915 0.6810 -0.7957 -0.6616 0.2699 -0.3250
6 B :pz 0.0042 -0.0619 -0.2741 0.3217 0.1890 -0.6606 -0.7927
7 B :pz 0.0003 -0.0310 -0.2423 0.2892 0.1138 0.9565 1.1696
8 B :dxx 0.0001 -0.0019 -0.0130 0.0076 0.0040 -0.0695 0.1257
9 B :dyy 0.0001 -0.0019 -0.0130 0.0076 0.0040 -0.0695 0.1257
10 B :dzz -0.0003 0.0094 0.0417 -0.0446 -0.0242 -0.0837 0.0784
11 B :dxx 0.0003 0.0000 -0.0217 0.0180 -0.0051 -0.4870 0.6487
12 B :dyy 0.0003 0.0000 -0.0217 0.0180 -0.0051 -0.4870 0.6487
13 B :dzz 0.0006 0.0006 0.0041 -0.0119 -0.0304 -0.4080 0.6901
14 B :fxxz -0.0002 0.0026 0.0125 -0.0171 -0.0055 0.0620 0.0490
15 B :fyyz -0.0002 0.0026 0.0125 -0.0171 -0.0055 0.0620 0.0490
16 B :fzzz -0.0004 0.0042 0.0196 -0.0227 -0.0102 0.0726 0.0567
17 F :s 0.9941 -0.0176 -0.0313 0.0260 0.0037 -0.0026 0.0071
18 F :s -0.0156 0.0056 0.8937 0.2629 -0.1521 -0.1560 -0.0748
19 F :s 0.0093 -0.0073 -0.0197 0.0222 0.0110 0.0478 0.0436
20 F :s -0.0075 0.0072 -0.4114 0.4496 -0.0429 -0.5075 0.1701
21 F :pz -0.0057 -0.0597 -0.2973 1.0896 0.0547 -0.1407 0.0428
22 F :pz 0.0032 0.0491 0.1295 -0.1689 -0.0424 -0.0801 -0.1193
23 F :pz 0.0033 0.0206 0.1600 -0.2220 -0.0609 -0.0979 -0.3759
26 F :dzz 0.0017 0.0050 0.0103 -0.0110 -0.0057 0.0026 -0.0001
27 F :dxx 0.0031 -0.0085 -0.0123 0.0230 0.0143 0.0209 0.0285
28 F :dyy 0.0031 -0.0085 -0.0123 0.0230 0.0143 0.0209 0.0285
29 F :dzz 0.0028 -0.0061 0.0021 0.0087 0.0011 0.0683 0.0628
32 F :fzzz -0.0001 -0.0039 -0.0108 0.0131 0.0038 0.0000 0.0023
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 0.0709 0.1039 -0.1704 -0.3075 -0.1340 0.0000
2 B :s -0.0000 0.5785 0.9065 -0.7486 -1.8052 -0.1422 0.0000
3 B :s -0.0000 -1.1275 -2.1622 0.7414 -0.2714 3.6276 0.0000
4 B :s 0.0000 1.2558 3.6402 -1.2973 -0.5469 -1.6877 -0.0000
5 B :pz -0.0000 0.2295 -0.0280 1.5222 0.8207 -0.9524 0.0000
6 B :pz -0.0000 -2.3239 -3.5277 -5.2441 -2.6319 6.6406 0.0000
7 B :pz -0.0000 0.5648 0.2428 -0.7287 0.7174 -0.2305 0.0000
8 B :dxx 0.0218 -0.0236 -0.2460 0.1743 0.0609 -0.0398 -0.2499
9 B :dyy -0.0218 -0.0236 -0.2460 0.1743 0.0609 -0.0398 0.2499
10 B :dzz 0.0000 -0.0638 -0.3379 -0.0330 0.1218 0.6433 -0.0000
11 B :dxx -0.5074 -0.6948 -0.9916 0.6746 0.5535 0.8020 0.1915
12 B :dyy 0.5074 -0.6948 -0.9916 0.6746 0.5535 0.8020 -0.1915
13 B :dzz -0.0000 0.0780 -2.2977 -0.9639 0.6944 0.8462 0.0000
14 B :fxxz -0.0244 0.1668 0.1703 0.3429 0.2051 -0.5784 -0.3663
15 B :fyyz 0.0244 0.1668 0.1703 0.3429 0.2051 -0.5784 0.3663
16 B :fzzz 0.0000 0.2343 0.1005 0.2146 0.2737 -0.6292 -0.0000
17 F :s 0.0000 0.0515 0.0387 0.1549 0.0135 -0.0786 -0.0000
18 F :s 0.0000 0.3208 0.3353 0.4932 0.3602 0.0881 -0.0000
19 F :s -0.0000 -0.0847 0.0807 0.0064 0.5304 0.4427 0.0000
20 F :s 0.0000 0.4682 3.5649 2.1364 -2.2017 -6.4473 -0.0000
21 F :pz 0.0000 -0.0896 0.2524 -0.1203 0.2008 -0.5723 -0.0000
22 F :pz -0.0000 -0.5065 -0.2361 -0.9075 -0.1134 1.5478 0.0000
23 F :pz 0.0000 -0.1484 0.2973 3.2127 -1.1031 0.9611 -0.0000
24 F :dxx -0.0066 -0.0118 0.0081 -0.0209 0.0502 0.0391 -0.0181
25 F :dyy 0.0066 -0.0118 0.0081 -0.0209 0.0502 0.0391 0.0181
26 F :dzz 0.0000 -0.0098 0.0012 0.0112 0.0442 0.0656 -0.0000
27 F :dxx -0.0093 -0.1051 0.0242 -0.0118 0.3462 0.4600 -0.1011
28 F :dyy 0.0093 -0.1051 0.0242 -0.0118 0.3462 0.4600 0.1011
29 F :dzz -0.0000 0.0607 0.0573 -0.0101 0.5370 0.0670 0.0000
30 F :fxxz 0.0031 0.0180 -0.0044 0.0426 -0.0059 -0.0408 -0.0117
31 F :fyyz -0.0031 0.0180 -0.0044 0.0426 -0.0059 -0.0408 0.0117
32 F :fzzz -0.0000 0.0124 0.0103 0.0506 -0.0106 -0.0450 0.0000
Orbital 15
1 B :s 0.2925
2 B :s 0.3444
3 B :s -3.8042
4 B :s 2.6841
5 B :pz 0.1848
6 B :pz -4.1302
7 B :pz -0.1353
8 B :dxx -0.7184
9 B :dyy -0.7184
10 B :dzz -0.6548
11 B :dxx -0.9402
12 B :dyy -0.9402
13 B :dzz -2.2524
14 B :fxxz 0.1327
15 B :fyyz 0.1327
16 B :fzzz -0.2469
17 F :s -0.0472
18 F :s -0.3027
19 F :s -0.4491
20 F :s 10.5201
21 F :pz -0.3311
22 F :pz 0.1148
23 F :pz -0.5618
24 F :dxx -0.0302
25 F :dyy -0.0302
26 F :dzz -0.0342
27 F :dxx -0.3107
28 F :dyy -0.3107
29 F :dzz -0.6065
30 F :fxxz -0.0203
31 F :fyyz -0.0203
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.6094 -0.3185 -0.3926 -0.4449 -1.8331 -2.7671 -0.0000
2 B :px 0.3162 0.7314 -1.8649 3.6055 1.0562 7.0906 0.0000
3 B :px 0.1998 -1.1200 0.9110 -0.3258 -0.1554 0.4370 0.0000
4 B :dxz -0.0616 0.0603 -0.1125 0.1423 -0.0993 0.7306 0.0000
5 B :dxz 0.0005 -0.0257 0.3357 1.8808 -1.4230 1.0870 0.0000
6 B :fxxx -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 -0.2041
7 B :fxyy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 0.6124
8 B :fxzz -0.0201 -0.0434 0.1046 0.0005 -0.2667 -0.1230 0.0000
9 F :px -0.9457 0.2809 0.2564 -0.2978 -0.0184 0.5176 -0.0000
10 F :px 0.0861 -0.1225 0.0920 -0.5083 -0.8042 -0.2047 -0.0000
11 F :px 0.0979 0.0980 0.3651 -1.8903 3.1846 -3.3356 -0.0000
12 F :dxz 0.0216 -0.0032 0.0147 -0.0072 0.0339 -0.0145 0.0000
13 F :dxz 0.0268 0.0261 -0.0472 0.1618 0.0486 0.5338 -0.0000
14 F :fxxx -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 -0.0000
15 F :fxyy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 0.0000
16 F :fxzz -0.0165 0.0076 0.0068 0.0142 0.0479 -0.0417 0.0000
Orbital 8 9 10 11
1 B :px 0.7232 0.3420 -0.4316 3.6192
2 B :px 0.3779 5.0490 1.4538 -0.1445
3 B :px -0.0519 -0.7980 -0.0816 -1.0880
4 B :dxz -0.4317 0.4275 -1.1350 1.4515
5 B :dxz 1.3575 0.3310 -0.2653 0.8114
6 B :fxxx -0.0304 -0.8350 -0.1410 -0.0815
7 B :fxyy -0.0304 -0.8350 -0.1410 -0.0815
8 B :fxzz 0.7892 -0.3623 -1.1091 0.4415
9 F :px 0.3638 0.3159 0.1609 -1.9684
10 F :px -0.5985 -1.2229 1.5266 1.8006
11 F :px -2.1826 -0.6246 0.4542 -2.1879
12 F :dxz 0.0151 -0.0358 0.0158 -0.0059
13 F :dxz 0.2696 0.0507 0.3781 1.4441
14 F :fxxx 0.0222 0.0603 -0.0414 -0.1898
15 F :fxyy 0.0222 0.0603 -0.0414 -0.1898
16 F :fxzz 0.0293 0.0524 -0.0249 -0.2239
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.6094 -0.3185 -0.3926 -0.4449 -1.8331 -2.7671 -0.0000
2 B :py 0.3162 0.7314 -1.8649 3.6055 1.0562 7.0906 -0.0000
3 B :py 0.1998 -1.1200 0.9110 -0.3258 -0.1554 0.4370 0.0000
4 B :dyz -0.0616 0.0603 -0.1125 0.1423 -0.0993 0.7306 -0.0000
5 B :dyz 0.0005 -0.0257 0.3357 1.8808 -1.4230 1.0870 -0.0000
6 B :fxxy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 0.6124
7 B :fyyy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 -0.2041
8 B :fyzz -0.0201 -0.0434 0.1046 0.0005 -0.2667 -0.1230 0.0000
9 F :py -0.9457 0.2809 0.2564 -0.2978 -0.0184 0.5176 -0.0000
10 F :py 0.0861 -0.1225 0.0920 -0.5083 -0.8042 -0.2047 0.0000
11 F :py 0.0979 0.0980 0.3651 -1.8903 3.1846 -3.3356 0.0000
12 F :dyz 0.0216 -0.0032 0.0147 -0.0072 0.0339 -0.0145 0.0000
13 F :dyz 0.0268 0.0261 -0.0472 0.1618 0.0486 0.5338 -0.0000
14 F :fxxy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 0.0000
15 F :fyyy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 -0.0000
16 F :fyzz -0.0165 0.0076 0.0068 0.0142 0.0479 -0.0417 -0.0000
Orbital 8 9 10 11
1 B :py 0.7232 0.3420 -0.4316 3.6192
2 B :py 0.3779 5.0490 1.4538 -0.1445
3 B :py -0.0519 -0.7980 -0.0816 -1.0880
4 B :dyz -0.4317 0.4275 -1.1350 1.4515
5 B :dyz 1.3575 0.3310 -0.2653 0.8114
6 B :fxxy -0.0304 -0.8350 -0.1410 -0.0815
7 B :fyyy -0.0304 -0.8350 -0.1410 -0.0815
8 B :fyzz 0.7892 -0.3623 -1.1091 0.4415
9 F :py 0.3638 0.3159 0.1609 -1.9684
10 F :py -0.5985 -1.2229 1.5266 1.8006
11 F :py -2.1826 -0.6246 0.4542 -2.1879
12 F :dyz 0.0151 -0.0358 0.0158 -0.0059
13 F :dyz 0.2696 0.0507 0.3781 1.4441
14 F :fxxy 0.0222 0.0603 -0.0414 -0.1898
15 F :fyyy 0.0222 0.0603 -0.0414 -0.1898
16 F :fyzz 0.0293 0.0524 -0.0249 -0.2239
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0435 0.4998 0.9236 0.8788 0.4207 0.3618
2 B :dxy -1.0147 -0.3830 -0.5235 0.0009 -0.1263 0.0631
3 B :fxyz -0.0487 0.7325 -0.6324 0.9620 0.2154 0.3733
4 F :dxy -0.0132 0.0362 -0.0041 0.0154 -0.3137 1.1659
5 F :dxy -0.0187 0.2022 0.2137 -1.5132 -0.1275 -1.0194
6 F :fxyz 0.0062 0.0234 -0.0177 0.0105 1.0130 0.3727
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:40:41 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -123.4093768791995132
Iter. 1: Coupled cluster CC2 energy : -123.4093452042120305
Iter. 2: Coupled cluster CC2 energy : -123.4109883075982879
Iter. 3: Coupled cluster CC2 energy : -123.4111650137215292
Iter. 4: Coupled cluster CC2 energy : -123.4111085829452605
Iter. 5: Coupled cluster CC2 energy : -123.4111058235622238
Iter. 6: Coupled cluster CC2 energy : -123.4111083255944834
Iter. 7: Coupled cluster CC2 energy : -123.4111081324577128
Iter. 8: Coupled cluster CC2 energy : -123.4111080878938935
Iter. 9: Coupled cluster CC2 energy : -123.4111081035722890
Iter. 10: Coupled cluster CC2 energy : -123.4111081082509003
CC2 energy converged to within 0.10D-07 is -123.411108108251
Final 2-norm of the CC vector function: 1.95280223D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0673098534
Total MP2 energy: -123.4093768792
Total CC2 energy: -123.4111081083
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2965893601 8.0706070308
2 0.3898150372 10.6074067470
3 0.5955701705 16.2062887342
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.114518748131317
@@ 1 2 -123.021293071091065
@@ 1 3 -122.815537937722240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5337 %
Double Excitation Contribution : 2.4663 %
||T1||/||T2|| : 6.2886
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 | 109 | | 0.979970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074925 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067467 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.047880 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.034605 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.035358 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.035358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1411 %
Double Excitation Contribution : 1.8589 %
||T1||/||T2|| : 7.2660
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 | 110 | | 0.982280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.035274 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.087492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5859 %
Double Excitation Contribution : 3.4141 %
||T1||/||T2|| : 5.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.982127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.057749 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.041209 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.071681 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.058251 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.057639 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.058251 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.057639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.196556
Printed all double excitations greater than 0.036955
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717490430 7.3946676186
2 0.3325738259 9.0497941536
3 0.5644505130 15.3594797774
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.139359065218358
@@ 1 2 -123.078534282392368
@@ 1 3 -122.846657595228663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4964 %
Double Excitation Contribution (+/-): 0.0914 % / 0.4122 %
||T1||/||T2|| : 14.0563
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 | 109 | | 0.968132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031299 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.028495 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.016342 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.016342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6985 %
Double Excitation Contribution (+/-): 0.0417 % / 0.2598 %
||T1||/||T2|| : 18.1838
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 | 110 | | 0.976115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026352 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013478 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.013893 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.016606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5860 %
Double Excitation Contribution (+/-): 0.0669 % / 0.3471 %
||T1||/||T2|| : 15.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.976420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.014973 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.030199 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199586
Printed all double excitations greater than 0.012868
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2855988509 7.7715400611
2 0.4880450824 13.2803822498
3 0.7370450687 20.0560165454
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.125509257373494
@@ 2 2 -122.923063025819047
@@ 2 3 -122.674063039517520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9198 %
Double Excitation Contribution : 3.0802 %
||T1||/||T2|| : 5.6094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.980380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078876 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088865 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.035306 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063945 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.035306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7622 %
Double Excitation Contribution : 2.2378 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.977402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053799 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.058233 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.033802 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.033802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4548 %
Double Excitation Contribution : 4.5452 %
||T1||/||T2|| : 4.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | -0.970143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.076579 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.095724 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.043323 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.059674 |
| 1 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.050198 |
| 1 1 2 1 | 5 15 1 4 | 80 96 | 10340 | -0.057910 |
| 1 1 2 1 | 7 15 1 4 | 82 96 | 10342 | -0.048132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042639
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2202159341 5.9923803922
2 0.4117914750 11.2054160401
3 0.7263944384 19.7661981515
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.190892174143357
@@ 2 2 -122.999316633267938
@@ 2 3 -122.684713669841102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6761 %
Double Excitation Contribution (+/-): 0.0513 % / 0.2725 %
||T1||/||T2|| : 17.5437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.913498 |
| 2 1 | 2 5 | 62 | | 0.397615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.017353 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024144 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199676
Printed all double excitations greater than 0.011382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5826 %
Double Excitation Contribution (+/-): 0.0674 % / 0.3500 %
||T1||/||T2|| : 15.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.389946 |
| 2 1 | 2 5 | 62 | | 0.910047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016816 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.021971 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021056 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.017170 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.013996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199582
Printed all double excitations greater than 0.012921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5357 %
Double Excitation Contribution (+/-): 0.0796 % / 0.3848 %
||T1||/||T2|| : 14.6410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | 0.987616 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | 0.019953 |
| 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.025274 |
| 1 1 2 1 | 7 15 1 4 | 82 96 | (-) 10342 | -0.018214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013629
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2855988509 7.7715400611
2 0.4880450824 13.2803822498
3 0.7370450687 20.0560165454
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.125509257373537
@@ 3 2 -122.923063025819175
@@ 3 3 -122.674063039517762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9198 %
Double Excitation Contribution : 3.0802 %
||T1||/||T2|| : 5.6094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.980380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078876 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088865 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.035306 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063945 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.035306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7622 %
Double Excitation Contribution : 2.2378 %
||T1||/||T2|| : 6.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.977402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053799 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.058233 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.033802 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.033802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197750
Printed all double excitations greater than 0.029918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4548 %
Double Excitation Contribution : 4.5452 %
||T1||/||T2|| : 4.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | -0.970143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.076579 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.095724 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.043323 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.059674 |
| 4 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.050198 |
| 4 1 2 1 | 5 15 1 4 | 80 96 | 10340 | -0.057910 |
| 1 1 3 1 | 1 15 1 4 | 82 96 | 10342 | -0.048132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042639
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2202159341 5.9923803922
2 0.4117914750 11.2054160401
3 0.7263944384 19.7661981515
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.190892174143357
@@ 3 2 -122.999316633267981
@@ 3 3 -122.684713669841273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6761 %
Double Excitation Contribution (+/-): 0.0513 % / 0.2725 %
||T1||/||T2|| : 17.5437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.913498 |
| 3 1 | 2 5 | 62 | | 0.397615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.017353 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024144 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199676
Printed all double excitations greater than 0.011382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5826 %
Double Excitation Contribution (+/-): 0.0674 % / 0.3500 %
||T1||/||T2|| : 15.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.389946 |
| 3 1 | 2 5 | 62 | | 0.910047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016816 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.021971 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021056 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.017170 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.013996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199582
Printed all double excitations greater than 0.012921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5357 %
Double Excitation Contribution (+/-): 0.0796 % / 0.3848 %
||T1||/||T2|| : 14.6410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | 0.987616 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | 0.019953 |
| 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.025274 |
| 1 1 3 1 | 1 15 1 4 | 82 96 | (-) 10342 | -0.018214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013629
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5955698915 16.2062811409
2 0.8405235880 22.8718102905
3 0.8416922480 22.9036111469
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.815538216772055
@@ 4 2 -122.570584520256247
@@ 4 3 -122.569415860249677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7640 %
Double Excitation Contribution : 4.2360 %
||T1||/||T2|| : 4.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.977940 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.116017 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.057390 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.057395 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.055792 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.057502 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.071378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9361 %
Double Excitation Contribution : 5.0639 %
||T1||/||T2|| : 4.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.649540 |
| 2 3 | 2 1 | 47 | | 0.206134 |
| 3 2 | 1 1 | 31 | | 0.649433 |
| 3 2 | 2 1 | 32 | | 0.206091 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.096409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0813 %
Double Excitation Contribution : 3.9187 %
||T1||/||T2|| : 4.9516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.649146 |
| 2 3 | 2 1 | 47 | | 0.217961 |
| 3 2 | 1 1 | 31 | | -0.649089 |
| 3 2 | 2 1 | 32 | | -0.217933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 4 1 4 3 | 49 31 | 3289 | 0.008309 |
| 3 2 1 1 | 2 1 5 3 | 62 31 | 3302 | -0.008812 |
| 3 2 1 1 | 1 4 3 4 | 31 49 | 5215 | -0.008310 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.025930 |
| 3 2 1 1 | 1 2 3 5 | 31 62 | 6619 | 0.008812 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.025934 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.008322 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | 6558 | 0.019137 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | 6666 | 0.015328 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | 3324 | 0.012604 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | -0.012604 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | 0.019139 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.015330 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | -0.019137 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.015326 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | 0.012604 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.008324 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | 9025 | 0.019139 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | 9026 | 0.015329 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | 9643 | 0.012604 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | -0.012042 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | 16669 | 0.008116 |
| 4 1 1 1 | 4 3 5 4 | 28 84 | 16672 | -0.010193 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | 16710 | 0.013234 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.037027 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.012042 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.011909 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | 16728 | 0.013441 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.024594 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | 16730 | 0.009803 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.034933 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | 0.022561 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.029383 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | -0.019248 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | 0.018427 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | 16774 | -0.011289 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.011587 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | 0.010350 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | -0.022557 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | 19174 | -0.014460 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | 19175 | 0.016783 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | 19176 | -0.018126 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | 19177 | 0.017558 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | 19178 | -0.008981 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | 19185 | -0.013234 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.034935 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | -0.022562 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.029385 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | 0.019251 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | -0.018430 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | 19234 | 0.011289 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.034935 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | -0.024263 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.031878 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | 0.021814 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.021196 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | 19249 | 0.012617 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | 0.011589 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.010352 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | -0.011655 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | 0.012045 |
| 3 1 2 1 | 1 3 1 4 | 31 84 | 16675 | -0.009926 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | 16676 | -0.012855 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | 0.011653 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | 19144 | -0.008117 |
| 3 1 2 1 | 13 17 1 5 | 43 125 | 19147 | 0.010195 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.037030 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.012044 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | -0.011912 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | 19203 | -0.013442 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.024595 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | 19205 | -0.009804 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.022555 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | 16699 | 0.014459 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | 16700 | -0.016781 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | 16701 | 0.018123 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | 16702 | -0.017555 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | 16703 | 0.008980 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.034933 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | 0.024261 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.031875 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | -0.021812 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.021192 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | 16759 | -0.012617 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.008398 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | 0.011653 |
| 2 1 3 1 | 1 17 1 5 | 46 125 | 19150 | 0.009927 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | 19151 | 0.012856 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.008400 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | -0.011655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.007918
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5690946235 15.4858524527
2 0.8283727160 22.5411682447
3 0.8399716870 22.8567922996
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.842013484719104
@@ 4 2 -122.582735392229907
@@ 4 3 -122.571136421282745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6575 %
Double Excitation Contribution (+/-): 0.0548 % / 0.2877 %
||T1||/||T2|| : 17.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.994852 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020024 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021385 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.019165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7173 %
Double Excitation Contribution (+/-): 0.3738 % / 0.9089 %
||T1||/||T2|| : 8.7728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.642820 |
| 2 3 | 2 1 | 47 | | -0.247140 |
| 3 2 | 1 1 | 31 | | -0.642866 |
| 3 2 | 2 1 | 32 | | -0.247155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.012788 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.012778 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.004895 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.005882 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005855 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.006674 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005881 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006175 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010138 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.008353 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010137 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.008352 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006174 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.004887 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.005884 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.006675 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.005856 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005880 |
| 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | -0.005152 |
| 4 1 1 1 | 4 3 5 4 | 28 84 | (-) 16672 | 0.004983 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | 0.005869 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | -0.006472 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.004752 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.013860 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.017629 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.005937 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | 0.008844 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005758 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.006557 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008847 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.011916 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.004797 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014477 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.006266 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.010292 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.013205 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.014032 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.008708 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | 0.009311 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | 0.009368 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.008908 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | -0.005899 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | 0.005509 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006401 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.005976 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | -0.004782 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.007944 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005403 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.009998 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.010934 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.006392 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.007042 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.007912 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.008161 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.007750 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.008810 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.007523 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.008543 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | 0.005868 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | -0.006471 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014478 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.010291 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.014030 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | 0.009310 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.008908 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | 0.005508 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.016497 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.011710 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015531 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | 0.010681 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.010729 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | 0.006331 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006403 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.005977 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.004782 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.007944 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005403 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.005414 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | 0.008707 |
| 3 1 2 1 | 1 3 1 4 | 31 84 | (-) 16675 | 0.004852 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.005959 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.006302 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.005415 |
| 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | -0.005152 |
| 3 1 2 1 | 13 17 1 5 | 43 125 | (-) 19147 | 0.004983 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.004746 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.013855 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.017623 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.005939 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | 0.008847 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005761 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.006556 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008846 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.011915 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.004796 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.013202 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.009997 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.010932 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.006393 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.007043 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.007913 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.008163 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.007751 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.008811 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.007524 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.008544 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.016496 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.011712 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015534 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | 0.010683 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.010730 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | 0.006332 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005746 |
| 2 1 3 1 | 1 17 1 5 | 46 125 | (-) 19150 | 0.004852 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.005958 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.006301 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.006265 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005745 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.009368 |
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | 0.005898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.004530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2984 %
Double Excitation Contribution (+/-): 0.4097 % / 1.2919 %
||T1||/||T2|| : 7.6004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656174 |
| 2 3 | 2 1 | 47 | | 0.221379 |
| 3 2 | 1 1 | 31 | | -0.656156 |
| 3 2 | 2 1 | 32 | | -0.221372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.050876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026089
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -123.4111081082509003
Iter. 1: Coupled cluster CCSD energy : -123.4174843872766161
Iter. 2: Coupled cluster CCSD energy : -123.4224795626279558
Iter. 3: Coupled cluster CCSD energy : -123.4221229356248273
Iter. 4: Coupled cluster CCSD energy : -123.4220228724885118
Iter. 5: Coupled cluster CCSD energy : -123.4220341793934637
Iter. 6: Coupled cluster CCSD energy : -123.4220323541373290
Iter. 7: Coupled cluster CCSD energy : -123.4220325683345578
Iter. 8: Coupled cluster CCSD energy : -123.4220326974939468
Iter. 9: Coupled cluster CCSD energy : -123.4220326991873549
CCSD energy converged to within 0.10D-07 is -123.422032699187
Final 2-norm of the CC vector function: 1.79618119D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0673098534
Total RSTAR energy: -123.4111081083
Total CCSD energy: -123.4220326992
+--------------------------------------------+
! 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: 27462
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 0.2955745272 8.0429920235
2 0.3854717360 10.4892195094
3 0.5613972479 15.2763962077
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.126458171944506
@@ 1 2 -123.036560963223835
@@ 1 3 -122.860635451260677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0263 %
Double Excitation Contribution : 3.9737 %
||T1||/||T2|| : 4.9158
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 | 109 | | 0.972545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.085479 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092537 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079650 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.042736 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.042306 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.042306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195986
Printed all double excitations greater than 0.039868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2593 %
Double Excitation Contribution : 3.7407 %
||T1||/||T2|| : 5.0728
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 | 110 | | 0.973319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058174 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125187 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.043822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4977 %
Double Excitation Contribution : 25.5023 %
||T1||/||T2|| : 1.7092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.860574 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.192696 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.270000 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.192696 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.270000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.172624
Printed all double excitations greater than 0.101000
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.2726675747 7.4196621368
2 0.3343987487 9.0994528310
3 0.5646511999 15.3649407453
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.149365124486167
@@ 1 2 -123.087633950456507
@@ 1 3 -122.857381499279228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2072 %
Double Excitation Contribution (+/-): 0.0955 % / 0.6973 %
||T1||/||T2|| : 11.1866
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 | 109 | | 0.969556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042599 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037455 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.020383 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.020383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4485 %
Double Excitation Contribution (+/-): 0.0413 % / 0.5102 %
||T1||/||T2|| : 13.4286
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 | 110 | | 0.977984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038127 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022714 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.018579 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021986 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.015197 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.015197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2115 %
Double Excitation Contribution (+/-): 0.0692 % / 0.7193 %
||T1||/||T2|| : 11.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.976129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019377 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.045965 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.036056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017760
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2823941878 7.6843367436
2 0.4855037910 13.2112301925
3 0.6960739173 18.9411348024
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.139638511362818
@@ 2 2 -122.936528908178417
@@ 2 3 -122.725958781880422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6490 %
Double Excitation Contribution : 5.3510 %
||T1||/||T2|| : 4.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.968693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099857 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124291 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3009 %
Double Excitation Contribution : 4.6991 %
||T1||/||T2|| : 4.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.964708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.070768 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.100872 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.047747 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.055980 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.045541 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.055980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5160 %
Double Excitation Contribution : 54.4840 %
||T1||/||T2|| : 0.9140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 63 | | -0.659672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.455069 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.288812 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.382399 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.214825 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.163424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.134931
Printed all double excitations greater than 0.147627
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.2217659777 6.0345592248
2 0.4114514897 11.1961645706
3 0.6975740177 18.9819546116
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.200266721453218
@@ 2 2 -123.010581209463922
@@ 2 3 -122.724458681449335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4296 %
Double Excitation Contribution (+/-): 0.0525 % / 0.5180 %
||T1||/||T2|| : 13.2024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914500 |
| 2 1 | 2 5 | 62 | | 0.392132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026306 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036011 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.024539 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.015429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1861 %
Double Excitation Contribution (+/-): 0.0718 % / 0.7421 %
||T1||/||T2|| : 11.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.380883 |
| 2 1 | 2 5 | 62 | | 0.911842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023927 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.039203 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035176 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.028963 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.9558 %
Double Excitation Contribution (+/-): 0.2483 % / 73.7959 %
||T1||/||T2|| : 0.5921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.238826 |
| 2 1 | 1 4 | 46 | | -0.161860 |
| 2 1 | 3 5 | 63 | | -0.391376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.652667 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.200523 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.450085 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.190699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.101894
Printed all double excitations greater than 0.172098
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2823941878 7.6843367436
2 0.4855037910 13.2112301925
3 0.6960739173 18.9411348024
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.139638511362818
@@ 3 2 -122.936528908178417
@@ 3 3 -122.725958781880408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6490 %
Double Excitation Contribution : 5.3510 %
||T1||/||T2|| : 4.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.968693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099857 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124291 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3009 %
Double Excitation Contribution : 4.6991 %
||T1||/||T2|| : 4.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.964708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.070768 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.100872 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.047747 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.055980 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.045541 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.055980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5160 %
Double Excitation Contribution : 54.4840 %
||T1||/||T2|| : 0.9140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 63 | | -0.659672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.455069 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.288812 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.382399 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.214825 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.163424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.134931
Printed all double excitations greater than 0.147627
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.2217659777 6.0345592248
2 0.4114514897 11.1961645706
3 0.6975740177 18.9819546116
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.200266721453218
@@ 3 2 -123.010581209463936
@@ 3 3 -122.724458681449320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4296 %
Double Excitation Contribution (+/-): 0.0525 % / 0.5180 %
||T1||/||T2|| : 13.2024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914500 |
| 3 1 | 2 5 | 62 | | 0.392132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026306 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036011 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.024539 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.015429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1861 %
Double Excitation Contribution (+/-): 0.0718 % / 0.7421 %
||T1||/||T2|| : 11.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.380883 |
| 3 1 | 2 5 | 62 | | 0.911842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023927 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.039203 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035176 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.028963 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.9558 %
Double Excitation Contribution (+/-): 0.2483 % / 73.7959 %
||T1||/||T2|| : 0.5921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.238826 |
| 3 1 | 1 4 | 46 | | -0.161860 |
| 3 1 | 3 5 | 63 | | -0.391376 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.652667 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.200523 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.450085 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.190699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.101894
Printed all double excitations greater than 0.172098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.5613987446 15.2764369345
2 0.6869858114 18.6938348603
3 0.7719898024 21.0069111202
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.860633954580933
@@ 4 2 -122.735046887806078
@@ 4 3 -122.650042896754726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5486 %
Double Excitation Contribution : 31.4514 %
||T1||/||T2|| : 1.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.825500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.369671 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.259001 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.259001 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.151635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.165588
Printed all double excitations greater than 0.112163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9391 %
Double Excitation Contribution : 71.0609 %
||T1||/||T2|| : 0.6382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.110850 |
| 3 2 | 1 1 | 31 | | -0.110850 |
| 4 1 | 1 5 | 25 | | 0.511106 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.659043 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.337013 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.337013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.107590
Printed all double excitations greater than 0.168595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4897 %
Double Excitation Contribution : 93.5103 %
||T1||/||T2|| : 0.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.178676 |
| 3 2 | 1 1 | 31 | | 0.178676 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.669956 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.669956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.050950
Printed all double excitations greater than 0.193401
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.5678405465 15.4517272808
2 0.6279668538 17.0878473296
3 0.7779794982 21.1698990336
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.854192152687361
@@ 4 2 -122.794065845398620
@@ 4 3 -122.644053200966042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1874 %
Double Excitation Contribution (+/-): 0.0634 % / 0.7492 %
||T1||/||T2|| : 11.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.992841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.020297 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.020297 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.035049 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038164 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5181 %
Double Excitation Contribution (+/-): 0.2636 % / 92.2182 %
||T1||/||T2|| : 0.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.178753 |
| 2 3 | 2 1 | 47 | | -0.071843 |
| 3 2 | 1 1 | 31 | | 0.178753 |
| 3 2 | 2 1 | 32 | | 0.071843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.719049 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.428859 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.428859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.054838
Printed all double excitations greater than 0.192335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0783 %
Double Excitation Contribution (+/-): 0.2938 % / 64.6279 %
||T1||/||T2|| : 0.7351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.403629 |
| 3 2 | 1 1 | 31 | | -0.403629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.554129 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.554129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.118454
Printed all double excitations greater than 0.161148
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -123.4220326991873549
Iter. 1: Coupled cluster CC3 energy : -123.4296926128737653
Iter. 2: Coupled cluster CC3 energy : -123.4297865191992827
Iter. 3: Coupled cluster CC3 energy : -123.4299998899900856
Iter. 4: Coupled cluster CC3 energy : -123.4300249124561049
Iter. 5: Coupled cluster CC3 energy : -123.4300179024890696
Iter. 6: Coupled cluster CC3 energy : -123.4300183078032518
Iter. 7: Coupled cluster CC3 energy : -123.4300184025406253
Iter. 8: Coupled cluster CC3 energy : -123.4300183460506446
Iter. 9: Coupled cluster CC3 energy : -123.4300183519976599
CC3 energy converged to within 0.10D-07 is -123.430018351998
Final 2-norm of the CC vector function: 3.33069480D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0673098534
Total RSTAR energy: -123.4220326992
Total CC3 energy: -123.4300183520
+--------------------------------------------+
! 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: 27462
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= 0.561397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2940340889 8.0010745644
2 0.3841232371 10.4525249874
3 0.5460119519 14.8577410076
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.135984263078072
@@ 1 2 -123.045895114944813
@@ 1 3 -122.884006400051859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3426 %
Double Excitation Contribution : 4.6574 %
||T1||/||T2|| : 4.5245
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 | 109 | | 0.968959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096580 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098034 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.084350 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.047046 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047810 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8928 %
Double Excitation Contribution : 4.1072 %
||T1||/||T2|| : 4.8319
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 | 110 | | 0.971845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061282 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.129944 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.045195 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.041660 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.041660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8358 %
Double Excitation Contribution : 39.1642 %
||T1||/||T2|| : 1.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.776213 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.254039 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.335923 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.254039 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.335923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.155995
Printed all double excitations greater than 0.125163
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= 0.546012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294049 8.001471
2 0.384128 10.452653
3 0.546088 14.859813
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.883930263254598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3460 %
Double Excitation Contribution : 4.6540 %
||T1||/||T2|| : 4.5263
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 | 109 | | 0.968979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096516 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098007 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.084336 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.047030 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047787 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8928 %
Double Excitation Contribution : 4.1072 %
||T1||/||T2|| : 4.8320
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 | 110 | | 0.971844 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061282 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.129944 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.045195 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.041660 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.041660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8981 %
Double Excitation Contribution : 39.1019 %
||T1||/||T2|| : 1.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.776618 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.253748 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.335683 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.253748 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.335683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.156074
Printed all double excitations greater than 0.125063
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= 0.384128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294190 8.005328
2 0.384219 10.455120
Converged root to diff. -0.000091 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.045799735657383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3843 %
Double Excitation Contribution : 4.6157 %
||T1||/||T2|| : 4.5459
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 | 109 | | 0.969186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095816 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097679 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.084086 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046812 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047525 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9111 %
Double Excitation Contribution : 4.0889 %
||T1||/||T2|| : 4.8432
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 | 110 | | 0.971921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061090 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.129684 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.045159 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.041560 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.041560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040442
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294265 8.007351
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.135753617703742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4031 %
Double Excitation Contribution : 4.5969 %
||T1||/||T2|| : 4.5556
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 | 109 | | 0.969286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095469 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097516 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.083977 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046704 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047393 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.042881
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.564651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716886266 7.3930236051
2 0.3348368820 9.1113750442
3 0.5641487553 15.3512685311
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.158329725354619
@@ 1 2 -123.095181469980503
@@ 1 3 -122.865869596733987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.1128 % / 0.8046 %
||T1||/||T2|| : 10.3922
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 | 109 | | 0.969305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045773 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039593 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.022991 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.022991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3740 %
Double Excitation Contribution (+/-): 0.0489 % / 0.5771 %
||T1||/||T2|| : 12.5993
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 | 110 | | 0.979084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041163 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.023499 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019670 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021917 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.016789 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.016789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.0804 % / 0.8473 %
||T1||/||T2|| : 10.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.976069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022693 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.050348 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.037482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
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= 0.564149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271689 7.393026
2 0.334837 9.111373
3 0.564149 15.351270
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 -122.865869535597213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.1128 % / 0.8046 %
||T1||/||T2|| : 10.3922
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 | 109 | | 0.969305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045773 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039593 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.022991 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.022991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3740 %
Double Excitation Contribution (+/-): 0.0489 % / 0.5771 %
||T1||/||T2|| : 12.5992
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 | 110 | | 0.979084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041163 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.023499 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019670 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021917 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.016789 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.016789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.0804 % / 0.8473 %
||T1||/||T2|| : 10.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.976069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022693 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.050348 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.037482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
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= 0.334837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271855 7.397544
2 0.334870 9.112264
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.095148808278807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0908 %
Double Excitation Contribution (+/-): 0.1118 % / 0.7974 %
||T1||/||T2|| : 10.4398
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 | 109 | | 0.969336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045520 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039439 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.022827 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.022827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3788 %
Double Excitation Contribution (+/-): 0.0484 % / 0.5728 %
||T1||/||T2|| : 12.6482
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 | 110 | | 0.979004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040931 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.023455 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019603 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021928 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.016705 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.016705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015763
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271897 7.398705
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.158120938579387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0927 %
Double Excitation Contribution (+/-): 0.1115 % / 0.7958 %
||T1||/||T2|| : 10.4505
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 | 109 | | 0.969346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045465 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039407 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.022795 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.022795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019051
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.696074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2810841982 7.6486901138
2 0.4838757341 13.1669285096
3 0.6597408671 17.9524622147
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.148934153753601
@@ 2 2 -122.946142617929866
@@ 2 3 -122.770277484861381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9309 %
Double Excitation Contribution : 6.0691 %
||T1||/||T2|| : 3.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.964962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111866 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130643 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3268 %
Double Excitation Contribution : 5.6732 %
||T1||/||T2|| : 4.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.959945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087635 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114128 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055739 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.058551 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047708 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194244
Printed all double excitations greater than 0.047637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1689 %
Double Excitation Contribution : 83.8311 %
||T1||/||T2|| : 0.4392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.101700 |
| 2 1 | 3 5 | 63 | | -0.376258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.658007 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.203853 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.536818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.080421
Printed all double excitations greater than 0.183119
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= 0.659741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281113 7.649460
2 0.483919 13.168110
3 0.660240 17.966042
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= 0.660240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281112 7.649452
2 0.483919 13.168095
3 0.660233 17.965859
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.769785171581006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9400 %
Double Excitation Contribution : 6.0600 %
||T1||/||T2|| : 3.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.965010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111689 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130565 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.193845
Printed all double excitations greater than 0.049234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3382 %
Double Excitation Contribution : 5.6618 %
||T1||/||T2|| : 4.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.960004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087363 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.113982 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055676 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.058535 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047709 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194256
Printed all double excitations greater than 0.047589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3583 %
Double Excitation Contribution : 83.6417 %
||T1||/||T2|| : 0.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.101661 |
| 2 1 | 3 5 | 63 | | -0.378783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.656498 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.204573 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.536303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.080891
Printed all double excitations greater than 0.182912
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= 0.483919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281240 7.652928
2 0.484111 13.173317
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= 0.484111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281240 7.652925
2 0.484110 13.173312
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 -122.945908014560075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9823 %
Double Excitation Contribution : 6.0177 %
||T1||/||T2|| : 3.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.965237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.110900 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130200 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3967 %
Double Excitation Contribution : 5.6033 %
||T1||/||T2|| : 4.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.960303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086107 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.113218 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055314 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.058444 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047614 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194316
Printed all double excitations greater than 0.047343
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281376 7.656620
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281376 7.656618
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 -123.148642797614457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0236 %
Double Excitation Contribution : 5.9764 %
||T1||/||T2|| : 3.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.965461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.110129 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.129855 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193931
Printed all double excitations greater than 0.048893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.697574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2217742719 6.0347849204
2 0.4110643921 11.1856311090
3 0.6510572904 17.7161700730
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.208244080102659
@@ 2 2 -123.018953959878104
@@ 2 3 -122.778961061551243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3527 %
Double Excitation Contribution (+/-): 0.0602 % / 0.5871 %
||T1||/||T2|| : 12.3891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914828 |
| 2 1 | 2 5 | 62 | | 0.390279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029410 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037761 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025771 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0618 %
Double Excitation Contribution (+/-): 0.0839 % / 0.8543 %
||T1||/||T2|| : 10.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.379809 |
| 2 1 | 2 5 | 62 | | 0.911588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025571 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043983 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036814 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030624 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8855 %
Double Excitation Contribution (+/-): 0.2897 % / 90.8248 %
||T1||/||T2|| : 0.3123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.208223 |
| 2 1 | 1 4 | 46 | | -0.088292 |
| 2 1 | 1 5 | 61 | | 0.098238 |
| 2 1 | 2 5 | 62 | | 0.074852 |
| 2 1 | 3 5 | 63 | | -0.137100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.762952 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.493469 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.193073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.059617
Printed all double excitations greater than 0.190908
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= 0.651057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221788 6.035146
2 0.411091 11.186354
3 0.651793 17.736183
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= 0.651793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221787 6.035142
2 0.411091 11.186351
3 0.651782 17.735894
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.778236227222393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3533 %
Double Excitation Contribution (+/-): 0.0602 % / 0.5865 %
||T1||/||T2|| : 12.3948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914830 |
| 2 1 | 2 5 | 62 | | 0.390284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029353 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037755 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025758 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0634 %
Double Excitation Contribution (+/-): 0.0837 % / 0.8529 %
||T1||/||T2|| : 10.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.379775 |
| 2 1 | 2 5 | 62 | | 0.911614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025541 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043930 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036805 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030602 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9786 %
Double Excitation Contribution (+/-): 0.2894 % / 90.7321 %
||T1||/||T2|| : 0.3141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.208835 |
| 2 1 | 1 4 | 46 | | -0.088868 |
| 2 1 | 1 5 | 61 | | 0.098397 |
| 2 1 | 2 5 | 62 | | 0.074932 |
| 2 1 | 3 5 | 63 | | -0.138853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.761806 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.493832 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.193321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.059929
Printed all double excitations greater than 0.190810
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= 0.411091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221907 6.038402
2 0.411225 11.189999
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= 0.411225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221907 6.038401
2 0.411225 11.189998
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.018793473783163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.0596 % / 0.5813 %
||T1||/||T2|| : 12.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914873 |
| 2 1 | 2 5 | 62 | | 0.390276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029115 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037592 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025692 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0718 %
Double Excitation Contribution (+/-): 0.0829 % / 0.8453 %
||T1||/||T2|| : 10.3313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.379639 |
| 2 1 | 2 5 | 62 | | 0.911724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025374 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043659 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036706 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030524 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019269
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221988 6.040601
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.208030357364052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3627 %
Double Excitation Contribution (+/-): 0.0593 % / 0.5780 %
||T1||/||T2|| : 12.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914910 |
| 2 1 | 2 5 | 62 | | 0.390249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028947 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037493 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025639 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015967
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.696074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2810841982 7.6486901138
2 0.4838757341 13.1669285096
3 0.6597408671 17.9524622147
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.148934153753586
@@ 3 2 -122.946142617929851
@@ 3 3 -122.770277484861396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9309 %
Double Excitation Contribution : 6.0691 %
||T1||/||T2|| : 3.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.964962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111866 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130643 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3268 %
Double Excitation Contribution : 5.6732 %
||T1||/||T2|| : 4.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.959945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087635 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114128 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055739 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.058551 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047708 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194244
Printed all double excitations greater than 0.047637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1689 %
Double Excitation Contribution : 83.8311 %
||T1||/||T2|| : 0.4392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.101700 |
| 3 1 | 3 5 | 63 | | -0.376258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.658007 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.203853 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.536818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.080421
Printed all double excitations greater than 0.183119
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= 0.659741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281113 7.649460
2 0.483919 13.168110
3 0.660240 17.966042
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= 0.660240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281112 7.649452
2 0.483919 13.168095
3 0.660233 17.965859
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.769785171581006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9400 %
Double Excitation Contribution : 6.0600 %
||T1||/||T2|| : 3.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.965010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111689 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130565 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.193845
Printed all double excitations greater than 0.049234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3382 %
Double Excitation Contribution : 5.6618 %
||T1||/||T2|| : 4.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.960004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087363 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.113982 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055676 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.058535 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047709 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194256
Printed all double excitations greater than 0.047589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3583 %
Double Excitation Contribution : 83.6417 %
||T1||/||T2|| : 0.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.101661 |
| 3 1 | 3 5 | 63 | | -0.378783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.656498 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.204573 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.536303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.080891
Printed all double excitations greater than 0.182912
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= 0.483919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281240 7.652928
2 0.484111 13.173317
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= 0.484111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281240 7.652925
2 0.484110 13.173312
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 -122.945908014560061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9823 %
Double Excitation Contribution : 6.0177 %
||T1||/||T2|| : 3.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.965237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.110900 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130200 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3967 %
Double Excitation Contribution : 5.6033 %
||T1||/||T2|| : 4.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.960303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086107 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.113218 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055314 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.058444 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047614 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194316
Printed all double excitations greater than 0.047343
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281376 7.656620
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281376 7.656618
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 -123.148642797614457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0236 %
Double Excitation Contribution : 5.9764 %
||T1||/||T2|| : 3.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.965461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.110129 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.129855 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193931
Printed all double excitations greater than 0.048893
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.697574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2217742719 6.0347849204
2 0.4110643921 11.1856311090
3 0.6510572904 17.7161700730
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.208244080102659
@@ 3 2 -123.018953959878090
@@ 3 3 -122.778961061551243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3527 %
Double Excitation Contribution (+/-): 0.0602 % / 0.5871 %
||T1||/||T2|| : 12.3891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914828 |
| 3 1 | 2 5 | 62 | | 0.390279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029410 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037761 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025771 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0618 %
Double Excitation Contribution (+/-): 0.0839 % / 0.8543 %
||T1||/||T2|| : 10.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.379809 |
| 3 1 | 2 5 | 62 | | 0.911588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025571 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043983 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036814 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030624 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8855 %
Double Excitation Contribution (+/-): 0.2897 % / 90.8248 %
||T1||/||T2|| : 0.3123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.208223 |
| 3 1 | 1 4 | 46 | | -0.088292 |
| 3 1 | 1 5 | 61 | | 0.098238 |
| 3 1 | 2 5 | 62 | | 0.074852 |
| 3 1 | 3 5 | 63 | | -0.137100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.762952 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.493469 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.193073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.059617
Printed all double excitations greater than 0.190908
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= 0.651057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221788 6.035146
2 0.411091 11.186354
3 0.651793 17.736183
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= 0.651793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221787 6.035142
2 0.411091 11.186351
3 0.651782 17.735894
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.778236227222393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3533 %
Double Excitation Contribution (+/-): 0.0602 % / 0.5865 %
||T1||/||T2|| : 12.3948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914830 |
| 3 1 | 2 5 | 62 | | 0.390284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029353 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037755 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025758 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0634 %
Double Excitation Contribution (+/-): 0.0837 % / 0.8529 %
||T1||/||T2|| : 10.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.379775 |
| 3 1 | 2 5 | 62 | | 0.911614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025541 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043930 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036805 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030602 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9786 %
Double Excitation Contribution (+/-): 0.2894 % / 90.7321 %
||T1||/||T2|| : 0.3141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.208835 |
| 3 1 | 1 4 | 46 | | -0.088868 |
| 3 1 | 1 5 | 61 | | 0.098397 |
| 3 1 | 2 5 | 62 | | 0.074932 |
| 3 1 | 3 5 | 63 | | -0.138853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.761806 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.493832 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.193321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.059929
Printed all double excitations greater than 0.190810
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= 0.411091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221907 6.038402
2 0.411225 11.189999
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= 0.411225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221907 6.038401
2 0.411225 11.189998
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.018793473783163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.0596 % / 0.5813 %
||T1||/||T2|| : 12.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914873 |
| 3 1 | 2 5 | 62 | | 0.390276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029115 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037592 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025692 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0718 %
Double Excitation Contribution (+/-): 0.0829 % / 0.8453 %
||T1||/||T2|| : 10.3313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.379639 |
| 3 1 | 2 5 | 62 | | 0.911724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025374 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043659 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036706 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030524 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019269
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221988 6.040601
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.208030357364052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3627 %
Double Excitation Contribution (+/-): 0.0593 % / 0.5780 %
||T1||/||T2|| : 12.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914910 |
| 3 1 | 2 5 | 62 | | 0.390249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028947 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037493 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025639 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015967
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.771990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5448756921 14.8268218041
2 0.6586266413 17.9221425869
3 0.7342463023 19.9798582366
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.885142659909121
@@ 4 2 -122.771391710711782
@@ 4 3 -122.695772049697851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1414 %
Double Excitation Contribution : 47.8586 %
||T1||/||T2|| : 1.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.718492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.482299 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.316625 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.316625 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.162876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.144418
Printed all double excitations greater than 0.138360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.6138 %
Double Excitation Contribution : 58.3862 %
||T1||/||T2|| : 0.8442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.632638 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.609536 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.275962 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.275962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.129017
Printed all double excitations greater than 0.152822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9124 %
Double Excitation Contribution : 97.0876 %
||T1||/||T2|| : 0.1732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.119514 |
| 3 2 | 1 1 | 31 | | 0.119514 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.682067 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.682067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.034132
Printed all double excitations greater than 0.197066
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= 0.734246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545093 14.832738
2 0.658921 17.930161
3 0.734632 19.990365
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= 0.734632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545091 14.832679
2 0.658918 17.930081
3 0.734629 19.990260
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.695389782536424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.3334 %
Double Excitation Contribution : 47.6666 %
||T1||/||T2|| : 1.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.719838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.480907 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.316142 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.316142 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.162932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.144684
Printed all double excitations greater than 0.138082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4700 %
Double Excitation Contribution : 58.5300 %
||T1||/||T2|| : 0.8417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.631432 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.609925 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.276963 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.276963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.128794
Printed all double excitations greater than 0.153010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9286 %
Double Excitation Contribution : 97.0714 %
||T1||/||T2|| : 0.1737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.119850 |
| 3 2 | 1 1 | 31 | | 0.119850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.682011 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.682011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.034227
Printed all double excitations greater than 0.197050
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= 0.658918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545508 14.844029
2 0.659487 17.945551
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= 0.659487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545505 14.843947
2 0.659483 17.945439
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.770535580275919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7040 %
Double Excitation Contribution : 47.2960 %
||T1||/||T2|| : 1.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.722427 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.478228 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.315201 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.315201 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.163013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.145195
Printed all double excitations greater than 0.137544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1955 %
Double Excitation Contribution : 58.8045 %
||T1||/||T2|| : 0.8370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.629109 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.610705 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.278828 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.278828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.128367
Printed all double excitations greater than 0.153368
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546090 14.859862
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546087 14.859784
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.883931313027006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.2299 %
Double Excitation Contribution : 46.7701 %
||T1||/||T2|| : 1.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.726076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.474440 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.313838 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.313838 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.163069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.145918
Printed all double excitations greater than 0.136777
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.777979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5673822270 15.4392557717
2 0.5843520366 15.9010277815
3 0.7418113473 20.1857135838
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.862636125037611
@@ 4 2 -122.845666315409474
@@ 4 3 -122.688207004655936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0456 %
Double Excitation Contribution (+/-): 0.0732 % / 0.8812 %
||T1||/||T2|| : 10.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.992220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024535 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024535 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038775 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040010 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0155 %
Double Excitation Contribution (+/-): 0.3042 % / 94.6803 %
||T1||/||T2|| : 0.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.145739 |
| 2 3 | 2 1 | 47 | | -0.058774 |
| 3 2 | 1 1 | 31 | | 0.145739 |
| 3 2 | 2 1 | 32 | | 0.058774 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.737314 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.425806 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.425806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.044791
Printed all double excitations greater than 0.194920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9883 %
Double Excitation Contribution (+/-): 0.3117 % / 82.7000 %
||T1||/||T2|| : 0.4524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.273416 |
| 3 2 | 1 1 | 31 | | -0.273416 |
| 4 1 | 1 5 | 25 | | 0.121020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.627378 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.627378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.082434
Printed all double excitations greater than 0.182221
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= 0.741811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567389 15.439445
2 0.584807 15.913399
3 0.742171 20.195502
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= 0.742171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567389 15.439443
2 0.584802 15.913284
3 0.742168 20.195423
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.687850195695106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0462 %
Double Excitation Contribution (+/-): 0.0732 % / 0.8807 %
||T1||/||T2|| : 10.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.992221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024491 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024491 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038771 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040006 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0315 %
Double Excitation Contribution (+/-): 0.3036 % / 94.6649 %
||T1||/||T2|| : 0.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.145977 |
| 2 3 | 2 1 | 47 | | -0.058863 |
| 3 2 | 1 1 | 31 | | 0.145977 |
| 3 2 | 2 1 | 32 | | 0.058863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.736925 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.426054 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.426054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.044862
Printed all double excitations greater than 0.194904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0833 %
Double Excitation Contribution (+/-): 0.3111 % / 82.6056 %
||T1||/||T2|| : 0.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.274308 |
| 3 2 | 1 1 | 31 | | -0.274308 |
| 4 1 | 1 5 | 25 | | 0.120743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.627011 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.627011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.082664
Printed all double excitations greater than 0.182117
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= 0.584802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567479 15.441883
2 0.586651 15.963573
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= 0.586651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567478 15.441875
2 0.586631 15.963042
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.843387321101858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0525 %
Double Excitation Contribution (+/-): 0.0726 % / 0.8749 %
||T1||/||T2|| : 10.2243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.992251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024397 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024397 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038562 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039916 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1037 %
Double Excitation Contribution (+/-): 0.3016 % / 94.5947 %
||T1||/||T2|| : 0.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.146983 |
| 2 3 | 2 1 | 47 | | -0.059409 |
| 3 2 | 1 1 | 31 | | 0.146983 |
| 3 2 | 2 1 | 32 | | 0.059409 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.735155 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.427081 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.427081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.045183
Printed all double excitations greater than 0.194830
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567481 15.441951
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.862537074640599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0525 %
Double Excitation Contribution (+/-): 0.0726 % / 0.8749 %
||T1||/||T2|| : 10.2243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.992251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024397 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024397 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038562 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039916 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019468
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.0673098534
Total MP2 energy: -123.4093768792
Total CC2 energy: -123.4111081083
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2965894 | 8.07061 | 65093.840 | 97.53 |
| ^1A1 | 2 | 0.3898150 | 10.60741 | 85554.511 | 98.14 |
| ^1A1 | 3 | 0.5955702 | 16.20629 | 130712.542 | 96.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2717490 | 7.39467 | 59642.020 | 99.50 |
| ^3A1 | 2 | 0.3325738 | 9.04979 | 72991.517 | 99.70 |
| ^3A1 | 3 | 0.5644505 | 15.35948 | 123882.567 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2855989 | 7.77154 | 62681.702 | 96.92 |
| ^1B1 | 2 | 0.4880451 | 13.28038 | 107113.514 | 97.76 |
| ^1B1 | 3 | 0.7370451 | 20.05602 | 161762.693 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2202159 | 5.99238 | 48331.811 | 99.68 |
| ^3B1 | 2 | 0.4117915 | 11.20542 | 90377.781 | 99.58 |
| ^3B1 | 3 | 0.7263944 | 19.76620 | 159425.150 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2855989 | 7.77154 | 62681.702 | 96.92 |
| ^1B2 | 2 | 0.4880451 | 13.28038 | 107113.514 | 97.76 |
| ^1B2 | 3 | 0.7370451 | 20.05602 | 161762.693 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2202159 | 5.99238 | 48331.811 | 99.68 |
| ^3B2 | 2 | 0.4117915 | 11.20542 | 90377.781 | 99.58 |
| ^3B2 | 3 | 0.7263944 | 19.76620 | 159425.150 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5955699 | 16.20628 | 130712.481 | 95.76 |
| ^1A2 | 2 | 0.8405236 | 22.87181 | 184473.603 | 94.94 |
| ^1A2 | 3 | 0.8416922 | 22.90361 | 184730.094 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5690946 | 15.48585 | 124901.832 | 99.66 |
| ^3A2 | 2 | 0.8283727 | 22.54117 | 181806.795 | 98.72 |
| ^3A2 | 3 | 0.8399717 | 22.85679 | 184352.475 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.1145187481
2 ^1A1 -123.0212930711
3 ^1A1 -122.8155379377
1 ^3A1 -123.1393590652
2 ^3A1 -123.0785342824
3 ^3A1 -122.8466575952
1 ^1B1 -123.1255092574
2 ^1B1 -122.9230630258
3 ^1B1 -122.6740630395
1 ^3B1 -123.1908921741
2 ^3B1 -122.9993166333
3 ^3B1 -122.6847136698
1 ^1B2 -123.1255092574
2 ^1B2 -122.9230630258
3 ^1B2 -122.6740630395
1 ^3B2 -123.1908921741
2 ^3B2 -122.9993166333
3 ^3B2 -122.6847136698
1 ^1A2 -122.8155382168
2 ^1A2 -122.5705845203
3 ^1A2 -122.5694158602
1 ^3A2 -122.8420134847
2 ^3A2 -122.5827353922
3 ^3A2 -122.5711364213
Total SCF energy: -123.0673098534
Total RSTAR energy: -123.4111081083
Total CCSD energy: -123.4220326992
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2955745 | 8.04299 | 64871.110 | 96.03 |
| ^1A1 | 2 | 0.3854717 | 10.48922 | 84601.266 | 96.26 |
| ^1A1 | 3 | 0.5613972 | 15.27640 | 123212.453 | 74.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2726676 | 7.41966 | 59843.615 | 99.21 |
| ^3A1 | 2 | 0.3343987 | 9.09945 | 73392.041 | 99.45 |
| ^3A1 | 3 | 0.5646512 | 15.36494 | 123926.613 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2823942 | 7.68434 | 61978.360 | 94.65 |
| ^1B1 | 2 | 0.4855038 | 13.21123 | 106555.765 | 95.30 |
| ^1B1 | 3 | 0.6960739 | 18.94113 | 152770.565 | 45.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2217660 | 6.03456 | 48672.006 | 99.43 |
| ^3B1 | 2 | 0.4114515 | 11.19616 | 90303.163 | 99.19 |
| ^3B1 | 3 | 0.6975740 | 18.98195 | 153099.799 | 25.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2823942 | 7.68434 | 61978.360 | 94.65 |
| ^1B2 | 2 | 0.4855038 | 13.21123 | 106555.765 | 95.30 |
| ^1B2 | 3 | 0.6960739 | 18.94113 | 152770.565 | 45.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2217660 | 6.03456 | 48672.006 | 99.43 |
| ^3B2 | 2 | 0.4114515 | 11.19616 | 90303.163 | 99.19 |
| ^3B2 | 3 | 0.6975740 | 18.98195 | 153099.799 | 25.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5613987 | 15.27644 | 123212.781 | 68.55 |
| ^1A2 | 2 | 0.6869858 | 18.69383 | 150775.956 | 28.94 |
| ^1A2 | 3 | 0.7719898 | 21.00691 | 169432.176 | 6.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5678405 | 15.45173 | 124626.593 | 99.19 |
| ^3A2 | 2 | 0.6279669 | 17.08785 | 137822.792 | 7.52 |
| ^3A2 | 3 | 0.7779795 | 21.16990 | 170746.762 | 35.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.1264581719
2 ^1A1 -123.0365609632
3 ^1A1 -122.8606354513
1 ^3A1 -123.1493651245
2 ^3A1 -123.0876339505
3 ^3A1 -122.8573814993
1 ^1B1 -123.1396385114
2 ^1B1 -122.9365289082
3 ^1B1 -122.7259587819
1 ^3B1 -123.2002667215
2 ^3B1 -123.0105812095
3 ^3B1 -122.7244586814
1 ^1B2 -123.1396385114
2 ^1B2 -122.9365289082
3 ^1B2 -122.7259587819
1 ^3B2 -123.2002667215
2 ^3B2 -123.0105812095
3 ^3B2 -122.7244586814
1 ^1A2 -122.8606339546
2 ^1A2 -122.7350468878
3 ^1A2 -122.6500428968
1 ^3A2 -122.8541921527
2 ^3A2 -122.7940658454
3 ^3A2 -122.6440532010
Total SCF energy: -123.0673098534
Total RSTAR energy: -123.4220326992
Total CC3 energy: -123.4300183520
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2942647 | 8.00735 | 64583.643 | 95.40 |
| ^1A1 | 2 | 0.3842186 | 10.45512 | 84326.238 | 95.91 |
| ^1A1 | 3 | 0.5460881 | 14.85981 | 119852.481 | 60.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2718974 | 7.39870 | 59674.584 | 99.09 |
| ^3A1 | 2 | 0.3348695 | 9.11226 | 73495.369 | 99.38 |
| ^3A1 | 3 | 0.5641488 | 15.35127 | 123816.352 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2813756 | 7.65662 | 61754.796 | 94.02 |
| ^1B1 | 2 | 0.4841103 | 13.17331 | 106249.937 | 94.40 |
| ^1B1 | 3 | 0.6602332 | 17.96586 | 144904.433 | 16.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2219880 | 6.04060 | 48720.733 | 99.36 |
| ^3B1 | 2 | 0.4112249 | 11.19000 | 90253.428 | 99.07 |
| ^3B1 | 3 | 0.6517821 | 17.73589 | 143049.640 | 8.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2813756 | 7.65662 | 61754.796 | 94.02 |
| ^1B2 | 2 | 0.4841103 | 13.17331 | 106249.937 | 94.40 |
| ^1B2 | 3 | 0.6602332 | 17.96586 | 144904.433 | 16.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2219880 | 6.04060 | 48720.733 | 99.36 |
| ^3B2 | 2 | 0.4112249 | 11.19000 | 90253.428 | 99.07 |
| ^3B2 | 3 | 0.6517821 | 17.73589 | 143049.640 | 8.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5460870 | 14.85978 | 119852.250 | 53.23 |
| ^1A2 | 2 | 0.6594828 | 17.94544 | 144739.737 | 41.20 |
| ^1A2 | 3 | 0.7346286 | 19.99026 | 161232.333 | 2.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5674813 | 15.44195 | 124547.743 | 99.05 |
| ^3A2 | 2 | 0.5866310 | 15.96304 | 128750.628 | 5.10 |
| ^3A2 | 3 | 0.7421682 | 20.19542 | 162887.081 | 17.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.1357536177
2 ^1A1 -123.0457997357
3 ^1A1 -122.8839302633
1 ^3A1 -123.1581209386
2 ^3A1 -123.0951488083
3 ^3A1 -122.8658695356
1 ^1B1 -123.1486427976
2 ^1B1 -122.9459080146
3 ^1B1 -122.7697851716
1 ^3B1 -123.2080303574
2 ^3B1 -123.0187934738
3 ^3B1 -122.7782362272
1 ^1B2 -123.1486427976
2 ^1B2 -122.9459080146
3 ^1B2 -122.7697851716
1 ^3B2 -123.2080303574
2 ^3B2 -123.0187934738
3 ^3B2 -122.7782362272
1 ^1A2 -122.8839313130
2 ^1A2 -122.7705355803
3 ^1A2 -122.6953897825
1 ^3A2 -122.8625370746
2 ^3A2 -122.8433873211
3 ^3A2 -122.6878501957
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 23646.012 2393.764
Date and time (Linux) : Wed Oct 9 16:20:35 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 34 minutes 7 seconds
Total wall time used in DALTON: 39 minutes 54 seconds
Date and time (Linux) : Wed Oct 9 16:20:35 2019
Host name : nazare079.cluster
Reference in New Issue View Git Blame Copy Permalink