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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-27.out
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:24:49 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*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 2.700
*******************************************************************
*********** 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 0.99058294 Isotope 1
5 : 0.00000000 0.00000000 -1.70941706 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 -1.7094170638
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.228987 0.000000 1.000000 0.000000
IC 14.228987 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35517.57 MHz ( 1.184739 cm-1)
@ Nuclear repulsion energy : 16.666666666667 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 0.36816111 0.93577213 3.12139985
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 0.55 seconds
Total CPU time used in HERMIT: 0.58 seconds
Total wall time used in HERMIT: 0.14 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
-26.383992 -7.699447 -1.693588 -0.800667 -0.409118
-0.198288
Huckel EWMO eigenvalues for symmetry : 2
-0.757554 -0.282346
Huckel EWMO eigenvalues for symmetry : 3
-0.757554 -0.282346
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:24:49 2019
Host name : nazare020.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
-Implicit frozen core calculation
-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 0.19 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.997718624 1.57D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993718
@ MULPOP B 0.55; F -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.119021845 4.64D-01 -1.21D-01 5 1 1 0
Virial theorem: -V/T = 2.007501
@ MULPOP B 0.24; F -0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.130370322 1.98D-01 -1.13D-02 5 1 1 0
Virial theorem: -V/T = 2.000515
@ MULPOP B 0.29; F -0.29;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.132783609 5.40D-02 -2.41D-03 5 1 1 0
Virial theorem: -V/T = 2.003093
@ MULPOP B 0.26; F -0.26;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.133170932 1.78D-02 -3.87D-04 5 1 1 0
Virial theorem: -V/T = 2.002758
@ MULPOP B 0.27; F -0.27;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.133230226 3.52D-03 -5.93D-05 5 1 1 0
Virial theorem: -V/T = 2.002756
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 7 -124.133232002 3.97D-04 -1.78D-06 5 1 1 0
Virial theorem: -V/T = 2.002776
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 8 -124.133232032 6.34D-05 -2.96D-08 5 1 1 0
Virial theorem: -V/T = 2.002773
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 9 -124.133232033 6.44D-06 -4.81D-10 5 1 1 0
Virial theorem: -V/T = 2.002774
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 10 -124.133232033 1.09D-06 -3.72D-12 5 1 1 0
Virial theorem: -V/T = 2.002774
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 11 -124.133232033 2.99D-07 -2.84D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.133232032515 2.99D-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 -26.33616506 -7.74740846 -1.61842364 -0.78328004 -0.42606009
0.16932893 0.20713476 0.45870483 0.53482263 0.68513480
0.77930782 1.01941970 1.13594641 1.73709261 1.79162677
1.98566226 2.01408124 2.47202035 2.57788253 2.72427875
3.14005368 3.64783054 4.38340717 5.25493965 6.17001152
2 B1 -0.68487323 0.06743405 0.29842204 0.63649857 1.00385011
1.16441573 1.85188331 1.89512106 2.13295164 2.43148840
3.12587184 4.13700647 7.36062018 7.53602547 9.08745870
9.29910179
3 B2 -0.68487323 0.06743405 0.29842204 0.63649857 1.00385011
1.16441573 1.85188331 1.89512106 2.13295164 2.43148840
3.12587184 4.13700647 7.36062018 7.53602547 9.08745870
9.29910179
4 A2 0.53482263 1.79162677 2.01408124 2.47202035 7.40926958
8.88954701
E(LUMO) : 0.06743405 au (symmetry 2)
- E(HOMO) : -0.42606009 au (symmetry 1)
------------------------------------------
gap : 0.49349414 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.359 0.071
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.133232032515
@ Nuclear repulsion: 16.666666666667
@ Electronic energy: -140.799898699182
@ Final gradient norm: 0.000000299045
Date and time (Linux) : Wed Oct 9 16:24:49 2019
Host name : nazare020.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 0.0004 0.9981 -0.0155 0.0180 -0.0057 0.0005 0.0074
2 B :s 0.0013 -0.0069 0.1259 -0.4272 -0.8278 -0.0025 -0.3870
3 B :s 0.0000 0.0029 -0.0033 -0.0110 0.0029 0.5139 -0.9746
4 B :s -0.0005 -0.0020 -0.0314 0.1561 -0.1218 -2.5205 4.0415
5 B :pz -0.0007 0.0112 0.1557 -0.3315 0.5128 -0.5056 -0.0725
6 B :pz 0.0026 -0.0088 -0.0480 0.0949 -0.0413 0.5914 0.5848
7 B :pz 0.0005 -0.0035 -0.0496 0.1342 -0.0967 -0.9653 -0.7670
8 B :dxx 0.0000 0.0003 -0.0057 0.0073 -0.0064 0.0647 -0.1398
9 B :dyy 0.0000 0.0003 -0.0057 0.0073 -0.0064 0.0647 -0.1398
10 B :dzz 0.0001 0.0012 0.0129 -0.0237 0.0144 0.0758 -0.1113
11 B :dxx 0.0000 0.0014 -0.0069 0.0009 -0.0010 0.3828 -0.7362
12 B :dyy 0.0000 0.0014 -0.0069 0.0009 -0.0010 0.3828 -0.7362
13 B :dzz 0.0007 0.0010 0.0044 -0.0112 0.0191 0.3823 -0.7489
14 B :fxxz -0.0002 0.0000 -0.0010 0.0002 -0.0014 -0.0454 -0.0433
15 B :fyyz -0.0002 0.0000 -0.0010 0.0002 -0.0014 -0.0454 -0.0433
16 B :fzzz -0.0001 0.0002 0.0046 -0.0072 0.0010 -0.0460 -0.0339
17 F :s 0.9948 0.0005 -0.0063 0.0020 0.0023 0.0145 0.0016
18 F :s -0.0180 0.0028 0.9344 0.2078 0.0823 0.2726 0.0605
19 F :s 0.0066 -0.0008 0.0038 -0.0020 -0.0008 -0.0982 -0.0258
20 F :s -0.0021 0.0013 -0.0374 0.1116 0.0217 0.8307 0.2449
21 F :pz -0.0018 -0.0019 -0.0658 0.8249 -0.2801 -0.0523 -0.1499
22 F :pz 0.0006 0.0021 -0.0112 -0.0041 0.0016 -0.0671 0.0767
23 F :pz 0.0017 -0.0002 0.0168 -0.0332 -0.0166 0.0086 -0.0563
24 F :dxx 0.0014 -0.0002 0.0007 0.0012 -0.0004 -0.0101 -0.0029
25 F :dyy 0.0014 -0.0002 0.0007 0.0012 -0.0004 -0.0101 -0.0029
26 F :dzz 0.0014 -0.0000 0.0021 -0.0033 0.0005 -0.0101 -0.0014
27 F :dxx 0.0028 -0.0003 0.0028 0.0002 -0.0017 -0.0781 -0.0151
28 F :dyy 0.0028 -0.0003 0.0028 0.0002 -0.0017 -0.0781 -0.0151
29 F :dzz 0.0027 -0.0007 0.0084 -0.0147 0.0017 -0.0653 -0.0311
Orbital 8 9 10 11 12 13 14
1 B :s 0.0402 -0.0000 -0.2817 0.4139 0.0858 0.0129 0.0707
2 B :s -0.0933 -0.0000 -1.4440 2.5417 0.1081 0.0779 0.4302
3 B :s -0.2791 0.0000 -0.3379 -1.5780 0.3771 0.2225 1.5347
4 B :s 1.1536 -0.0000 1.2631 3.3420 -1.3797 0.1759 -1.8660
5 B :pz -0.4739 -0.0000 -0.6037 0.1218 0.5061 3.4174 -3.6664
6 B :pz -1.0102 0.0000 -1.5322 -1.2939 -1.1183 -4.5568 8.2845
7 B :pz 1.1783 0.0000 0.3582 -0.1233 -0.5332 -0.0943 1.1768
8 B :dxx -0.0433 -0.0246 -0.0570 -0.2154 0.0078 0.0087 0.1857
9 B :dyy -0.0433 0.0246 -0.0570 -0.2154 0.0078 0.0087 0.1857
10 B :dzz -0.0131 -0.0000 -0.0560 -0.2371 0.1418 0.0502 0.2616
11 B :dxx -0.3845 0.5117 0.1132 -1.2777 0.4919 0.0585 0.5507
12 B :dyy -0.3845 -0.5117 0.1132 -1.2777 0.4919 0.0585 0.5507
13 B :dzz 0.2672 0.0000 -1.1201 -1.8810 -0.2991 0.2397 2.0273
14 B :fxxz 0.0531 0.0088 0.0450 0.0581 0.0965 0.3336 -0.2141
15 B :fyyz 0.0531 -0.0088 0.0450 0.0581 0.0965 0.3336 -0.2141
16 B :fzzz 0.1125 -0.0000 -0.0189 0.0088 0.1208 0.3478 -0.3376
17 F :s 0.0167 0.0000 -0.0684 -0.0451 0.0267 0.0151 0.3099
18 F :s 0.1761 0.0000 0.1187 -0.0814 0.0609 0.2824 1.3293
19 F :s 0.1036 0.0000 0.1026 -0.0591 -0.1597 0.6758 0.9433
20 F :s -1.1249 -0.0000 1.8035 1.8724 1.2768 -3.5951 -9.7567
21 F :pz -0.4796 -0.0000 -0.1483 0.0757 -0.2913 0.2411 -0.0288
22 F :pz 0.0846 0.0000 0.2122 -0.0311 -1.1133 -0.1231 -0.4597
23 F :pz 0.1022 0.0000 -1.5280 -0.7218 1.4544 0.3352 3.0716
24 F :dxx 0.0087 0.0019 0.0216 -0.0010 -0.0206 0.0581 0.0486
25 F :dyy 0.0087 -0.0019 0.0216 -0.0010 -0.0206 0.0581 0.0486
26 F :dzz 0.0074 0.0000 0.0065 -0.0021 -0.0104 0.0638 0.0645
27 F :dxx 0.0915 0.0086 0.0453 -0.0741 -0.1106 0.4747 0.7542
28 F :dyy 0.0915 -0.0086 0.0453 -0.0741 -0.1106 0.4747 0.7542
29 F :dzz 0.0441 0.0000 0.0820 -0.0096 -0.1188 0.5553 0.7932
30 F :fxxz -0.0041 -0.0003 -0.0138 0.0070 0.0727 0.0151 0.0107
31 F :fyyz -0.0041 0.0003 -0.0138 0.0070 0.0727 0.0151 0.0107
32 F :fzzz -0.0042 -0.0000 -0.0163 0.0013 0.0754 0.0110 0.0196
Orbital 15
8 B :dxx -0.0708
9 B :dyy 0.0708
11 B :dxx 0.0752
12 B :dyy -0.0752
14 B :fxxz -0.4190
15 B :fyyz 0.4190
27 F :dxx -0.1916
28 F :dyy 0.1916
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1784 -0.7601 -0.2563 -0.1408 -0.1148 -4.6532 0.1797
2 B :px 0.0373 0.2978 -1.8080 0.0464 -0.0448 7.0860 0.0186
3 B :px 0.0299 -0.5184 1.3868 -0.0819 -0.3873 0.6575 -0.0449
4 B :dxz -0.0237 0.0007 -0.0164 0.0542 -0.0621 -0.0230 -0.7649
5 B :dxz -0.0271 0.0068 0.0348 -1.2152 -0.6430 0.1768 0.5431
6 B :fxxx -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700
7 B :fxyy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700
8 B :fxzz -0.0120 -0.0201 0.1213 -0.0233 -0.0852 -0.5089 -0.2979
9 F :px -0.9263 0.2845 0.0604 0.2769 -0.2196 -0.0187 0.3125
10 F :px -0.0065 -0.0573 0.0264 0.1403 -1.3429 0.0837 0.0245
11 F :px -0.0166 0.1228 -0.0106 0.2744 1.9652 -0.2866 -0.3724
12 F :dxz 0.0029 0.0021 0.0031 0.0107 0.0126 -0.0012 0.0113
13 F :dxz 0.0168 0.0066 0.0205 -0.0164 0.0244 -0.0091 0.3658
14 F :fxxx 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016
15 F :fxyy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016
16 F :fxzz -0.0017 0.0043 -0.0040 -0.0095 0.0930 -0.0049 0.0006
Orbital 8 9 10 11
1 B :px 0.0000 0.2608 0.3302 -0.2530
2 B :px -0.0000 -0.1116 -5.5328 0.1607
3 B :px 0.0000 -0.2045 0.6086 0.2188
4 B :dxz 0.0000 0.8319 0.0134 0.4442
5 B :dxz -0.0000 -0.7347 -0.1417 0.4635
6 B :fxxx -0.2041 0.0931 0.8716 -0.0454
7 B :fxyy 0.6123 0.0931 0.8716 -0.0454
8 B :fxzz 0.0000 -0.5620 0.7331 0.6203
9 F :px 0.0000 -0.0439 -0.0364 -0.4920
10 F :px -0.0000 0.2636 -0.0059 0.7321
11 F :px 0.0000 0.4692 0.2344 -0.7655
12 F :dxz -0.0000 0.0196 -0.0039 -0.0000
13 F :dxz 0.0000 0.0255 -0.0547 1.2100
14 F :fxxx -0.0011 -0.0233 0.0001 -0.0563
15 F :fxyy 0.0032 -0.0233 0.0001 -0.0563
16 F :fxzz -0.0000 -0.0026 -0.0022 -0.0450
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1784 -0.7601 -0.2563 -0.1408 -0.1148 -4.6532 0.1797
2 B :py 0.0373 0.2978 -1.8080 0.0464 -0.0448 7.0860 0.0186
3 B :py 0.0299 -0.5184 1.3868 -0.0819 -0.3873 0.6575 -0.0449
4 B :dyz -0.0237 0.0007 -0.0164 0.0542 -0.0621 -0.0230 -0.7649
5 B :dyz -0.0271 0.0068 0.0348 -1.2152 -0.6430 0.1768 0.5431
6 B :fxxy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700
7 B :fyyy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700
8 B :fyzz -0.0120 -0.0201 0.1213 -0.0233 -0.0852 -0.5089 -0.2979
9 F :py -0.9263 0.2845 0.0604 0.2769 -0.2196 -0.0187 0.3125
10 F :py -0.0065 -0.0573 0.0264 0.1403 -1.3429 0.0837 0.0245
11 F :py -0.0166 0.1228 -0.0106 0.2744 1.9652 -0.2866 -0.3724
12 F :dyz 0.0029 0.0021 0.0031 0.0107 0.0126 -0.0012 0.0113
13 F :dyz 0.0168 0.0066 0.0205 -0.0164 0.0244 -0.0091 0.3658
14 F :fxxy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016
15 F :fyyy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016
16 F :fyzz -0.0017 0.0043 -0.0040 -0.0095 0.0930 -0.0049 0.0006
Orbital 8 9 10 11
1 B :py 0.0000 0.2608 0.3302 -0.2530
2 B :py -0.0000 -0.1116 -5.5328 0.1607
3 B :py 0.0000 -0.2045 0.6086 0.2188
4 B :dyz 0.0000 0.8319 0.0134 0.4442
5 B :dyz -0.0000 -0.7347 -0.1417 0.4635
6 B :fxxy 0.6123 0.0931 0.8716 -0.0454
7 B :fyyy -0.2041 0.0931 0.8716 -0.0454
8 B :fyzz 0.0000 -0.5620 0.7331 0.6203
9 F :py 0.0000 -0.0439 -0.0364 -0.4920
10 F :py -0.0000 0.2636 -0.0059 0.7321
11 F :py 0.0000 0.4692 0.2344 -0.7655
12 F :dyz -0.0000 0.0196 -0.0039 -0.0000
13 F :dyz 0.0000 0.0255 -0.0547 1.2100
14 F :fxxy 0.0032 -0.0233 0.0001 -0.0563
15 F :fyyy -0.0011 -0.0233 0.0001 -0.0563
16 F :fyzz 0.0000 -0.0026 -0.0022 -0.0450
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0491 -0.1417 1.1887 -0.0088 0.0348 -0.0020
2 B :dxy -1.0235 0.1504 -0.6080 -0.1308 0.0118 -0.0550
3 B :fxyz -0.0176 -0.8381 -0.1070 -0.5781 0.1148 -0.0927
4 F :dxy -0.0038 0.0029 -0.0011 -0.0063 -0.0579 -1.1632
5 F :dxy -0.0172 -0.3832 -0.0265 0.9634 -0.0000 0.6099
6 F :fxyz 0.0006 0.0086 -0.0075 0.0058 1.0045 -0.0608
Total CPU time used in SIRIUS : 0.41 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 16:24:49 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3362
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7474
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4636602930331151
Iter. 1: Coupled cluster CC2 energy : -124.4632988203631498
Iter. 2: Coupled cluster CC2 energy : -124.4685466815207775
Iter. 3: Coupled cluster CC2 energy : -124.4709157200143039
Iter. 4: Coupled cluster CC2 energy : -124.4709146703639675
Iter. 5: Coupled cluster CC2 energy : -124.4709176521327265
Iter. 6: Coupled cluster CC2 energy : -124.4709415662587304
Iter. 7: Coupled cluster CC2 energy : -124.4709437654096433
Iter. 8: Coupled cluster CC2 energy : -124.4709425184665434
Iter. 9: Coupled cluster CC2 energy : -124.4709424822741965
Iter. 10: Coupled cluster CC2 energy : -124.4709425205763011
Iter. 11: Coupled cluster CC2 energy : -124.4709425095016258
Iter. 12: Coupled cluster CC2 energy : -124.4709425127869764
CC2 energy converged to within 0.10D-07 is -124.470942512787
Final 2-norm of the CC vector function: 1.40984659D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1332320325
Total MP2 energy: -124.4636602930
Total CC2 energy: -124.4709425128
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3533451317 9.6150101378
2 0.3560194998 9.6877833950
3 0.3945809401 10.7370935634
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.117597381071420
@@ 1 2 -124.114923012999355
@@ 1 3 -124.076361572672226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9812 %
Double Excitation Contribution : 5.0188 %
||T1||/||T2|| : 4.3503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.747887 |
| 2 2 | 1 1 | 82 | | 0.388801 |
| 3 3 | 1 1 | 97 | | 0.388912 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.052114 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.087266 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.052128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3767 %
Double Excitation Contribution : 6.6233 %
||T1||/||T2|| : 3.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.653728 |
| 3 3 | 1 1 | 97 | | -0.653766 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.086389 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.052280 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.086396 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.052282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.193263
Printed all double excitations greater than 0.051472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9535 %
Double Excitation Contribution : 7.0465 %
||T1||/||T2|| : 3.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.409628 |
| 1 1 | 2 3 | 56 | | -0.394674 |
| 2 2 | 1 1 | 82 | | 0.519854 |
| 3 3 | 1 1 | 97 | | 0.519824 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072802 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.121900 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.072795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.192825
Printed all double excitations greater than 0.053090
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083281280 8.3900351533
2 0.3382454783 9.2041276682
3 0.3485056872 9.4833221543
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.162614384804584
@@ 1 2 -124.132697034453116
@@ 1 3 -124.122436825568471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3619 %
Double Excitation Contribution (+/-): 0.1892 % / 0.4488 %
||T1||/||T2|| : 12.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.901508 |
| 1 1 | 3 3 | 57 | | 0.383164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022057 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.020309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7350 %
Double Excitation Contribution (+/-): 1.1332 % / 1.1318 %
||T1||/||T2|| : 6.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.658268 |
| 3 3 | 1 1 | 97 | | 0.658199 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5203 %
Double Excitation Contribution (+/-): 0.6998 % / 1.7800 %
||T1||/||T2|| : 6.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.666431 |
| 3 3 | 1 1 | 97 | | -0.666364 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.072701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031494
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2281589619 6.2085211720
2 0.4486301914 12.2078485051
3 0.4748578273 12.9215387827
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.242783550931222
@@ 2 2 -124.022312321434669
@@ 2 3 -123.996084685527237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8810 %
Double Excitation Contribution : 3.1190 %
||T1||/||T2|| : 5.5733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.939678 |
| 2 1 | 2 3 | 32 | | 0.234634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.040629 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.048239 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.057116 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045250 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.036625 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1224 %
Double Excitation Contribution : 3.8776 %
||T1||/||T2|| : 4.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.251885 |
| 2 1 | 1 3 | 31 | | -0.275119 |
| 2 1 | 2 3 | 32 | | 0.892249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050908 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.106991 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.044936 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.042107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3716 %
Double Excitation Contribution : 6.6284 %
||T1||/||T2|| : 3.7532
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 | 46 | | -0.305478 |
| 2 1 | 1 2 | 16 | | 0.835543 |
| 2 1 | 2 2 | 17 | | 0.213094 |
| 2 1 | 2 3 | 32 | | 0.282071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.086730 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.070122 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.080627 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.056285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193258
Printed all double excitations greater than 0.051491
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172090488 3.1894204604
2 0.4297424930 11.6938880874
3 0.4479229367 12.1886031279
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.353733463962854
@@ 2 2 -124.041200019824245
@@ 2 3 -124.023019576055333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6708 %
Double Excitation Contribution (+/-): 0.0758 % / 0.2534 %
||T1||/||T2|| : 17.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.925295 |
| 2 1 | 2 3 | 32 | | 0.365227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.011570 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.012155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7997 %
Double Excitation Contribution (+/-): 0.3623 % / 0.8380 %
||T1||/||T2|| : 9.0727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.554864 |
| 2 1 | 1 3 | 31 | | -0.300919 |
| 2 1 | 2 3 | 32 | | 0.737940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.029787 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.023169 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.027865 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.030738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2201 %
Double Excitation Contribution (+/-): 0.4764 % / 1.3035 %
||T1||/||T2|| : 7.4286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.724311 |
| 2 1 | 2 2 | 17 | | 0.252661 |
| 2 1 | 1 3 | 31 | | 0.208684 |
| 2 1 | 2 3 | 32 | | -0.567010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.031678 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.029434 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.031482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026682
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2281589619 6.2085211720
2 0.4486301914 12.2078485051
3 0.4748578273 12.9215387827
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.242783550931222
@@ 3 2 -124.022312321434654
@@ 3 3 -123.996084685527222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8810 %
Double Excitation Contribution : 3.1190 %
||T1||/||T2|| : 5.5733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.939678 |
| 3 1 | 2 3 | 32 | | 0.234634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.048239 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.057116 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045250 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.040629 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.036625 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1224 %
Double Excitation Contribution : 3.8776 %
||T1||/||T2|| : 4.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.251885 |
| 3 1 | 1 3 | 31 | | -0.275119 |
| 3 1 | 2 3 | 32 | | 0.892249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050908 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.106991 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.044936 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.042107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3716 %
Double Excitation Contribution : 6.6284 %
||T1||/||T2|| : 3.7532
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 | 52 | | -0.305478 |
| 3 1 | 1 2 | 16 | | 0.835543 |
| 3 1 | 2 2 | 17 | | 0.213094 |
| 3 1 | 2 3 | 32 | | 0.282071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.080627 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.086730 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.070122 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.056285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193258
Printed all double excitations greater than 0.051491
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172090488 3.1894204604
2 0.4297424930 11.6938880874
3 0.4479229367 12.1886031279
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.353733463962854
@@ 3 2 -124.041200019824245
@@ 3 3 -124.023019576055319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6708 %
Double Excitation Contribution (+/-): 0.0758 % / 0.2534 %
||T1||/||T2|| : 17.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.925295 |
| 3 1 | 2 3 | 32 | | 0.365227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.011570 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.012155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7997 %
Double Excitation Contribution (+/-): 0.3623 % / 0.8380 %
||T1||/||T2|| : 9.0727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.554864 |
| 3 1 | 1 3 | 31 | | -0.300919 |
| 3 1 | 2 3 | 32 | | 0.737940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.030738 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.029787 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.023169 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.027865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2201 %
Double Excitation Contribution (+/-): 0.4764 % / 1.3035 %
||T1||/||T2|| : 7.4286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.724311 |
| 3 1 | 2 2 | 17 | | 0.252661 |
| 3 1 | 1 3 | 31 | | 0.208684 |
| 3 1 | 2 3 | 32 | | -0.567010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.031482 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.031678 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.029434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026682
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3560197540 9.6877903136
2 0.3567060461 9.7064652712
3 0.6225034090 16.9391794335
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.114922758745493
@@ 4 2 -124.114236466660316
@@ 4 3 -123.848439103816432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9091 %
Double Excitation Contribution : 8.0909 %
||T1||/||T2|| : 3.3704
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 | 34 | | 0.648589 |
| 3 2 | 1 1 | 19 | | 0.648589 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.089366 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.082058 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.089366 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.082058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.191738
Printed all double excitations greater than 0.056889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5241 %
Double Excitation Contribution : 7.4759 %
||T1||/||T2|| : 3.5180
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 | 34 | | -0.650677 |
| 3 2 | 1 1 | 19 | | 0.650677 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.078838 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.078838 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.078838 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.078838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7201 %
Double Excitation Contribution : 8.2799 %
||T1||/||T2|| : 3.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | -0.642835 |
| 3 2 | 2 1 | 20 | | -0.642835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.079281 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.087103 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.087103 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.079281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.191541
Printed all double excitations greater than 0.057550
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3485052795 9.4833110607
2 0.3560933288 9.6897923854
3 0.6234361156 16.9645596731
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.122437233248803
@@ 4 2 -124.114849183955997
@@ 4 3 -123.847506397145892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5202 %
Double Excitation Contribution (+/-): 0.6998 % / 1.7800 %
||T1||/||T2|| : 6.2711
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 | 34 | | 0.666398 |
| 3 2 | 1 1 | 19 | | 0.666398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038228 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.034476 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038228 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.034476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2808 %
Double Excitation Contribution (+/-): 0.7275 % / 1.9917 %
||T1||/||T2|| : 5.9813
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 | 34 | | -0.667468 |
| 3 2 | 1 1 | 19 | | 0.667468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044174 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.036642 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.044174 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9477 %
Double Excitation Contribution (+/-): 0.9392 % / 2.1132 %
||T1||/||T2|| : 5.6358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | -0.664732 |
| 3 2 | 2 1 | 20 | | -0.664732 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.035229 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.040464 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.035229 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.044512 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.044512 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.040464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.196924
Printed all double excitations greater than 0.034942
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4709425127869764
Iter. 1: Coupled cluster CCSD energy : -124.4643368025352004
Iter. 2: Coupled cluster CCSD energy : -124.4729632886133288
Iter. 3: Coupled cluster CCSD energy : -124.4762828764350644
Iter. 4: Coupled cluster CCSD energy : -124.4757185826500177
Iter. 5: Coupled cluster CCSD energy : -124.4757908116006604
Iter. 6: Coupled cluster CCSD energy : -124.4757375170218126
Iter. 7: Coupled cluster CCSD energy : -124.4757291279994291
Iter. 8: Coupled cluster CCSD energy : -124.4757273698239288
Iter. 9: Coupled cluster CCSD energy : -124.4757273973346230
Iter. 10: Coupled cluster CCSD energy : -124.4757267884983207
Iter. 11: Coupled cluster CCSD energy : -124.4757267962461356
CCSD energy converged to within 0.10D-07 is -124.475726796246
Final 2-norm of the CC vector function: 4.25276216D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1332320325
Total RSTAR energy: -124.4709425128
Total CCSD energy: -124.4757267962
+--------------------------------------------+
! 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: 13665
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 0.3634819997 9.8908483474
2 0.3655169730 9.9462227878
3 0.4089689818 11.1286120930
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.112244796542171
@@ 1 2 -124.110209823239003
@@ 1 3 -124.066757814472098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7998 %
Double Excitation Contribution : 5.2002 %
||T1||/||T2|| : 4.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.855765 |
| 1 1 | 2 3 | 56 | | 0.262735 |
| 2 2 | 1 1 | 82 | | 0.230438 |
| 3 3 | 1 1 | 97 | | 0.230439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068531 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.046222 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.073933 |
| 1 1 1 1 | 6 1 3 3 | 60 55 | 1825 | -0.045682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3100 %
Double Excitation Contribution : 12.6900 %
||T1||/||T2|| : 2.6230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.628112 |
| 3 3 | 1 1 | 97 | | -0.628112 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.139506 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.107269 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.139506 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.107269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.186880
Printed all double excitations greater than 0.071246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9170 %
Double Excitation Contribution : 14.0830 %
||T1||/||T2|| : 2.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.756936 |
| 2 2 | 1 1 | 82 | | 0.338406 |
| 3 3 | 1 1 | 97 | | 0.338406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.076185 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.128822 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.168618 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.128822 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.168618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.185383
Printed all double excitations greater than 0.075055
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.3155842052 8.5874830584
2 0.3489235194 9.4946919451
3 0.3619314925 9.8486569006
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.160142591042430
@@ 1 2 -124.126803276888026
@@ 1 3 -124.113795303726647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0193 %
Double Excitation Contribution (+/-): 0.1931 % / 0.7876 %
||T1||/||T2|| : 10.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.904731 |
| 1 1 | 3 3 | 57 | | 0.383468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028154 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.032506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8575 %
Double Excitation Contribution (+/-): 0.8504 % / 1.2921 %
||T1||/||T2|| : 6.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.659415 |
| 3 3 | 1 1 | 97 | | 0.659415 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.041682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7333 %
Double Excitation Contribution (+/-): 0.5969 % / 1.6698 %
||T1||/||T2|| : 6.5663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.665250 |
| 3 3 | 1 1 | 97 | | -0.665250 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.050362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2293534196 6.2410240193
2 0.4466165444 12.1530543843
3 0.4833172505 13.1517313977
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.246373376694407
@@ 2 2 -124.029110251841530
@@ 2 3 -123.992409545781157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5134 %
Double Excitation Contribution : 5.4866 %
||T1||/||T2|| : 4.1504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.927364 |
| 2 1 | 2 3 | 32 | | 0.240038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087938 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103520 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064190 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.050305 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194436
Printed all double excitations greater than 0.046847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8080 %
Double Excitation Contribution : 10.1920 %
||T1||/||T2|| : 2.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.207080 |
| 2 1 | 1 3 | 31 | | -0.260307 |
| 2 1 | 2 3 | 32 | | 0.874759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.064911 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.232381 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.083572 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.073467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.189534
Printed all double excitations greater than 0.063850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7586 %
Double Excitation Contribution : 10.2414 %
||T1||/||T2|| : 2.9605
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 | 46 | | -0.336517 |
| 2 1 | 1 2 | 16 | | 0.818673 |
| 2 1 | 2 2 | 17 | | 0.221474 |
| 2 1 | 2 3 | 32 | | 0.208265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065042 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103483 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.070408 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.110420 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.065824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.189482
Printed all double excitations greater than 0.064004
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1245688969 3.3896921151
2 0.4376294459 11.9085029945
3 0.4547609193 12.3746740983
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.351157899312540
@@ 2 2 -124.038097350327860
@@ 2 3 -124.020965876961171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4722 %
Double Excitation Contribution (+/-): 0.0742 % / 0.4536 %
||T1||/||T2|| : 13.7287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.924352 |
| 2 1 | 2 3 | 32 | | 0.365034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023227 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.014755 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6379 %
Double Excitation Contribution (+/-): 0.2707 % / 1.0914 %
||T1||/||T2|| : 8.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.461639 |
| 2 1 | 1 3 | 31 | | -0.323613 |
| 2 1 | 2 3 | 32 | | 0.793549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.025244 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.038758 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033114 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.035389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6050 %
Double Excitation Contribution (+/-): 0.4104 % / 1.9845 %
||T1||/||T2|| : 6.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.791351 |
| 2 1 | 2 2 | 17 | | 0.273191 |
| 2 1 | 2 3 | 32 | | -0.463337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.031185 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.031688 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.036484 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.036607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030951
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2293534196 6.2410240193
2 0.4466165444 12.1530543843
3 0.4833172505 13.1517313977
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.246373376694407
@@ 3 2 -124.029110251841530
@@ 3 3 -123.992409545781157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5134 %
Double Excitation Contribution : 5.4866 %
||T1||/||T2|| : 4.1504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.927364 |
| 3 1 | 2 3 | 32 | | 0.240038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087938 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103520 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064190 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.050305 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194436
Printed all double excitations greater than 0.046847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8080 %
Double Excitation Contribution : 10.1920 %
||T1||/||T2|| : 2.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.207080 |
| 3 1 | 1 3 | 31 | | -0.260307 |
| 3 1 | 2 3 | 32 | | 0.874759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.064911 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.232381 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.083572 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.073467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.189534
Printed all double excitations greater than 0.063850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7586 %
Double Excitation Contribution : 10.2414 %
||T1||/||T2|| : 2.9605
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 | 52 | | -0.336517 |
| 3 1 | 1 2 | 16 | | 0.818673 |
| 3 1 | 2 2 | 17 | | 0.221474 |
| 3 1 | 2 3 | 32 | | 0.208265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065042 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103483 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.070408 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.110420 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.065824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.189482
Printed all double excitations greater than 0.064004
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1245688969 3.3896921151
2 0.4376294459 11.9085029945
3 0.4547609193 12.3746740983
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.351157899312540
@@ 3 2 -124.038097350327860
@@ 3 3 -124.020965876961171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4722 %
Double Excitation Contribution (+/-): 0.0742 % / 0.4536 %
||T1||/||T2|| : 13.7287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.924352 |
| 3 1 | 2 3 | 32 | | 0.365034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023227 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.014755 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6379 %
Double Excitation Contribution (+/-): 0.2707 % / 1.0914 %
||T1||/||T2|| : 8.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.461639 |
| 3 1 | 1 3 | 31 | | -0.323613 |
| 3 1 | 2 3 | 32 | | 0.793549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.025244 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.038758 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033114 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.035389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6050 %
Double Excitation Contribution (+/-): 0.4104 % / 1.9845 %
||T1||/||T2|| : 6.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.791351 |
| 3 1 | 2 2 | 17 | | 0.273191 |
| 3 1 | 2 3 | 32 | | -0.463337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.031185 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.031688 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.036484 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.036607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030951
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.3655173331 9.9462325862
2 0.3726006937 10.1389806321
3 0.4312862984 11.7358971710
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.110209463153581
@@ 4 2 -124.103126102586515
@@ 4 3 -124.044440497818385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3619 %
Double Excitation Contribution : 16.6381 %
||T1||/||T2|| : 2.2384
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 | 34 | | 0.613755 |
| 3 2 | 1 1 | 19 | | 0.613755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.272690 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.104823 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.104823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.182605
Printed all double excitations greater than 0.081580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1989 %
Double Excitation Contribution : 6.8011 %
||T1||/||T2|| : 3.7018
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 | 34 | | -0.651773 |
| 3 2 | 1 1 | 19 | | 0.651773 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.057047 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.057047 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.057047 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.057047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.193079
Printed all double excitations greater than 0.052158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7895 %
Double Excitation Contribution : 82.2105 %
||T1||/||T2|| : 0.4652
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 | 34 | | 0.209487 |
| 3 2 | 1 1 | 19 | | 0.209487 |
| 4 1 | 1 3 | 13 | | 0.281609 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.786395 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.292860 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.292860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.084355
Printed all double excitations greater than 0.181340
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.3619311541 9.8486476915
2 0.3627000744 9.8695710788
3 0.4172946612 11.3551653558
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.113795642154685
@@ 4 2 -124.113026721798434
@@ 4 3 -124.058432135003329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7333 %
Double Excitation Contribution (+/-): 0.5969 % / 1.6698 %
||T1||/||T2|| : 6.5663
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 | 34 | | 0.665246 |
| 3 2 | 1 1 | 19 | | 0.665246 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.007295 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | -0.007318 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.011823 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014746 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.006743 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.006882 |
| 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.006633 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.006969 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015502 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.007037 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015502 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.007037 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.006969 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.007295 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | 0.007318 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.006743 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.011823 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014746 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.006882 |
| 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.006633 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (+) 8111 | -0.006064 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | 0.008693 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.014269 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.019891 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.010588 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.013550 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.006608 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027817 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.008181 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.017218 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.010184 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.011409 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.011564 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.008995 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006544 |
| 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | -0.008389 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | -0.008059 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.006808 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.010588 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.013550 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.006608 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022544 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.007468 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014009 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.014793 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027817 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.008181 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.017218 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.008270 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.007485 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007592 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | -0.008059 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.006808 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.020197 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.006522 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022544 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.007468 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010212 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014009 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.008270 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.008288 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.010085 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.025137 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.024805 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.027010 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.023257 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010346 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.008488 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.013212 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.007812 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.010654 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.020197 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.006522 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.008288 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007592 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.010085 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.025137 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.024805 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.027010 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.023257 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010346 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.008488 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.013212 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.007812 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.010654 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011847 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.014793 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.007485 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (+) 9776 | -0.006064 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | 0.008693 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.014269 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.019891 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.010184 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.011409 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.011564 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.008995 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006544 |
| 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | -0.008389 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010212 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.006022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0829 %
Double Excitation Contribution (+/-): 0.6762 % / 6.2410 %
||T1||/||T2|| : 3.6684
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 | 34 | | -0.651248 |
| 3 2 | 1 1 | 19 | | 0.651248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.180572 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.071919 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.071919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1774 %
Double Excitation Contribution (+/-): 1.1879 % / 56.6347 %
||T1||/||T2|| : 0.8541
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 | 34 | | -0.438915 |
| 3 2 | 1 1 | 19 | | 0.438915 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.642344 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.251918 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.251918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.129888
Printed all double excitations greater than 0.152082
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4757267962461356
Iter. 1: Coupled cluster CC3 energy : -124.4892418662134901
Iter. 2: Coupled cluster CC3 energy : -124.4885797073666822
Iter. 3: Coupled cluster CC3 energy : -124.4892644888833644
Iter. 4: Coupled cluster CC3 energy : -124.4895135691282917
Iter. 5: Coupled cluster CC3 energy : -124.4894894236378349
Iter. 6: Coupled cluster CC3 energy : -124.4894802105044533
Iter. 7: Coupled cluster CC3 energy : -124.4894831028937290
Iter. 8: Coupled cluster CC3 energy : -124.4894821884351188
Iter. 9: Coupled cluster CC3 energy : -124.4894821870575328
CC3 energy converged to within 0.10D-07 is -124.489482187058
Final 2-norm of the CC vector function: 3.53652202D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1332320325
Total RSTAR energy: -124.4757267962
Total CC3 energy: -124.4894821871
+--------------------------------------------+
! 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: 13665
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= 0.408969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3534272679 9.6172451779
2 0.3540423654 9.6339828316
3 0.3972862656 10.8107092136
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.136054919127758
@@ 1 2 -124.135439821652255
@@ 1 3 -124.092195921495033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5605 %
Double Excitation Contribution : 7.4395 %
||T1||/||T2|| : 3.5273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.848611 |
| 1 1 | 2 3 | 56 | | 0.212313 |
| 2 2 | 1 1 | 82 | | 0.244653 |
| 3 3 | 1 1 | 97 | | 0.244653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074600 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076573 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067955 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067955 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192417
Printed all double excitations greater than 0.054551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5471 %
Double Excitation Contribution : 21.4529 %
||T1||/||T2|| : 1.9135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.591439 |
| 2 2 | 2 1 | 83 | | 0.182622 |
| 3 3 | 1 1 | 97 | | -0.591439 |
| 3 3 | 2 1 | 98 | | -0.182622 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.196208 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.146316 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.196208 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.146316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.177254
Printed all double excitations greater than 0.092635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8967 %
Double Excitation Contribution : 22.1033 %
||T1||/||T2|| : 1.8773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.721192 |
| 2 2 | 1 1 | 82 | | 0.323365 |
| 3 3 | 1 1 | 97 | | 0.323365 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.186946 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.200210 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.186946 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.200210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.176518
Printed all double excitations greater than 0.094028
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= 0.397286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353518 9.619705
2 0.354122 9.636145
3 0.397361 10.812756
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.092120706410370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5769 %
Double Excitation Contribution : 7.4231 %
||T1||/||T2|| : 3.5315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.848630 |
| 1 1 | 2 3 | 56 | | 0.212702 |
| 2 2 | 1 1 | 82 | | 0.244620 |
| 3 3 | 1 1 | 97 | | 0.244620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074560 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076557 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067822 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067822 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.065545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5856 %
Double Excitation Contribution : 21.4144 %
||T1||/||T2|| : 1.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.591591 |
| 2 2 | 2 1 | 83 | | 0.182651 |
| 3 3 | 1 1 | 97 | | -0.591591 |
| 3 3 | 2 1 | 98 | | -0.182651 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.196057 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.146247 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.196057 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.146247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.177297
Printed all double excitations greater than 0.092551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9319 %
Double Excitation Contribution : 22.0681 %
||T1||/||T2|| : 1.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.721023 |
| 2 2 | 1 1 | 82 | | 0.323841 |
| 3 3 | 1 1 | 97 | | 0.323841 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.186777 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.200104 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.186777 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.200104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.176558
Printed all double excitations greater than 0.093953
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= 0.354122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353841 9.628505
2 0.354423 9.644337
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= 0.354423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353840 9.628463
2 0.354422 9.644324
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.135059782732966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6402 %
Double Excitation Contribution : 7.3598 %
||T1||/||T2|| : 3.5479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.848753 |
| 1 1 | 2 3 | 56 | | 0.214094 |
| 2 2 | 1 1 | 82 | | 0.244472 |
| 3 3 | 1 1 | 97 | | 0.244472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074497 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076583 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067215 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067215 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.064462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192500
Printed all double excitations greater than 0.054258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8600 %
Double Excitation Contribution : 21.1400 %
||T1||/||T2|| : 1.9314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.592751 |
| 2 2 | 2 1 | 83 | | 0.182835 |
| 3 3 | 1 1 | 97 | | -0.592751 |
| 3 3 | 2 1 | 98 | | -0.182835 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.194287 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.145049 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.194287 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.145049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.177606
Printed all double excitations greater than 0.091957
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353843 9.628544
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.135639677938670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6402 %
Double Excitation Contribution : 7.3598 %
||T1||/||T2|| : 3.5479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.848753 |
| 1 1 | 2 3 | 56 | | 0.214094 |
| 2 2 | 1 1 | 82 | | 0.244472 |
| 3 3 | 1 1 | 97 | | 0.244472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074497 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076583 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067215 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067215 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.064462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192500
Printed all double excitations greater than 0.054258
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.361931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3090418322 8.4094560338
2 0.3439079252 9.3582106859
3 0.3550660154 9.6618377647
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.180440354826345
@@ 1 2 -124.145574261841716
@@ 1 3 -124.134416171666842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6681 %
Double Excitation Contribution (+/-): 0.2772 % / 1.0547 %
||T1||/||T2|| : 8.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.908946 |
| 1 1 | 3 3 | 57 | | 0.373611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029471 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3761 %
Double Excitation Contribution (+/-): 1.6940 % / 1.9299 %
||T1||/||T2|| : 5.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.652056 |
| 2 2 | 2 1 | 83 | | 0.201457 |
| 3 3 | 1 1 | 97 | | 0.652056 |
| 3 3 | 2 1 | 98 | | 0.201457 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.073377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.038073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1099 %
Double Excitation Contribution (+/-): 0.9816 % / 2.9085 %
||T1||/||T2|| : 4.9705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.657483 |
| 2 2 | 2 1 | 83 | | 0.200937 |
| 3 3 | 1 1 | 97 | | -0.657483 |
| 3 3 | 2 1 | 98 | | -0.200937 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.083709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039447
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= 0.355066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309065 8.410079
2 0.343930 9.358806
3 0.355093 9.662568
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.134389320142489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6681 %
Double Excitation Contribution (+/-): 0.2772 % / 1.0547 %
||T1||/||T2|| : 8.6071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.908943 |
| 1 1 | 3 3 | 57 | | 0.373610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029471 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3814 %
Double Excitation Contribution (+/-): 1.6906 % / 1.9279 %
||T1||/||T2|| : 5.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.652076 |
| 2 2 | 2 1 | 83 | | 0.201469 |
| 3 3 | 1 1 | 97 | | 0.652076 |
| 3 3 | 2 1 | 98 | | 0.201469 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.073257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1158 %
Double Excitation Contribution (+/-): 0.9803 % / 2.9040 %
||T1||/||T2|| : 4.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.657509 |
| 2 2 | 2 1 | 83 | | 0.200936 |
| 3 3 | 1 1 | 97 | | -0.657509 |
| 3 3 | 2 1 | 98 | | -0.200936 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.083577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039417
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= 0.343930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309127 8.411775
2 0.343948 9.359292
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.145534525901013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6701 %
Double Excitation Contribution (+/-): 0.2767 % / 1.0532 %
||T1||/||T2|| : 8.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.908936 |
| 1 1 | 3 3 | 57 | | 0.373631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029461 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3920 %
Double Excitation Contribution (+/-): 1.6832 % / 1.9248 %
||T1||/||T2|| : 5.1688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.652115 |
| 2 2 | 2 1 | 83 | | 0.201450 |
| 3 3 | 1 1 | 97 | | 0.652115 |
| 3 3 | 2 1 | 98 | | 0.201450 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.072983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037990
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309305 8.416630
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309305 8.416615
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.180177263044243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6773 %
Double Excitation Contribution (+/-): 0.2748 % / 1.0479 %
||T1||/||T2|| : 8.6374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.908893 |
| 1 1 | 3 3 | 57 | | 0.373810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029439 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023001
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.483317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269310941 6.1751091902
2 0.4383028073 11.9268260910
3 0.4686353070 12.7522153942
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.262551092977134
@@ 2 2 -124.051179379713091
@@ 2 3 -124.020846880017885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6034 %
Double Excitation Contribution : 6.3966 %
||T1||/||T2|| : 3.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.925681 |
| 2 1 | 2 3 | 32 | | 0.230160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095566 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109606 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065798 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052463 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193498
Printed all double excitations greater than 0.050583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5310 %
Double Excitation Contribution : 15.4690 %
||T1||/||T2|| : 2.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.322765 |
| 2 1 | 1 3 | 31 | | -0.237535 |
| 2 1 | 2 3 | 32 | | 0.811667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.082092 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241480 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081303 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.145742 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.087578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.183882
Printed all double excitations greater than 0.078661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5228 %
Double Excitation Contribution : 21.4772 %
||T1||/||T2|| : 1.9121
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 | 46 | | -0.224665 |
| 2 1 | 1 2 | 16 | | 0.728575 |
| 2 1 | 2 2 | 17 | | 0.200740 |
| 2 1 | 2 3 | 32 | | 0.376187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102891 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.119318 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.229726 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.129797 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.116699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.177226
Printed all double excitations greater than 0.092687
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= 0.468635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226977 6.176348
2 0.438402 11.929519
3 0.468780 12.756144
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= 0.468780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226976 6.176338
2 0.438401 11.929495
3 0.468778 12.756110
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.020703758672980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6093 %
Double Excitation Contribution : 6.3907 %
||T1||/||T2|| : 3.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.925685 |
| 2 1 | 2 3 | 32 | | 0.230229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095525 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109588 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065790 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052447 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193504
Printed all double excitations greater than 0.050560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6046 %
Double Excitation Contribution : 15.3954 %
||T1||/||T2|| : 2.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.321603 |
| 2 1 | 1 3 | 31 | | -0.237947 |
| 2 1 | 2 3 | 32 | | 0.812496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.081974 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241595 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081374 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.144576 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.086808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.183961
Printed all double excitations greater than 0.078474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6396 %
Double Excitation Contribution : 21.3604 %
||T1||/||T2|| : 1.9187
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 | 46 | | -0.225342 |
| 2 1 | 1 2 | 16 | | 0.730083 |
| 2 1 | 2 2 | 17 | | 0.201134 |
| 2 1 | 2 3 | 32 | | 0.374323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103234 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.118592 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.228636 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.128994 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.116040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.177358
Printed all double excitations greater than 0.092435
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= 0.438401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227067 6.178812
2 0.438599 11.934889
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= 0.438599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227067 6.178798
2 0.438598 11.934858
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.050884225850567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6225 %
Double Excitation Contribution : 6.3775 %
||T1||/||T2|| : 3.8315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.925703 |
| 2 1 | 2 3 | 32 | | 0.230381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095441 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109534 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065767 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052433 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193517
Printed all double excitations greater than 0.050507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7490 %
Double Excitation Contribution : 15.2510 %
||T1||/||T2|| : 2.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.319242 |
| 2 1 | 1 3 | 31 | | -0.238730 |
| 2 1 | 2 3 | 32 | | 0.814156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.081950 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241787 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081521 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.142271 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.085256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.184118
Printed all double excitations greater than 0.078105
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227635 6.194260
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227634 6.194228
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.261848490636666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7052 %
Double Excitation Contribution : 6.2948 %
||T1||/||T2|| : 3.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.925823 |
| 2 1 | 2 3 | 32 | | 0.231360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094876 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109193 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065637 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052223 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193603
Printed all double excitations greater than 0.050179
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.454761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1251414413 3.4052718409
2 0.4327709416 11.7762963658
3 0.4398983487 11.9702429803
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.364340745716092
@@ 2 2 -124.056711245492977
@@ 2 3 -124.049583838338719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3265 %
Double Excitation Contribution (+/-): 0.1001 % / 0.5735 %
||T1||/||T2|| : 12.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.926440 |
| 2 1 | 2 3 | 32 | | 0.358213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026438 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026374 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7590 %
Double Excitation Contribution (+/-): 0.7602 % / 2.4808 %
||T1||/||T2|| : 5.4639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.590661 |
| 2 1 | 2 2 | 17 | | 0.207443 |
| 2 1 | 1 3 | 31 | | -0.291776 |
| 2 1 | 2 3 | 32 | | 0.689466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037953 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037640 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.040956 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.042927 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.043678 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.056628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5423 %
Double Excitation Contribution (+/-): 2.0261 % / 6.4316 %
||T1||/||T2|| : 3.2899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.651423 |
| 2 1 | 2 2 | 17 | | 0.222835 |
| 2 1 | 2 3 | 32 | | -0.624962 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.110183 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.137120 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.059418 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.127602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.191356
Printed all double excitations greater than 0.058164
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= 0.439898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125160 3.405790
2 0.432838 11.778132
3 0.440123 11.976353
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= 0.440123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125160 3.405785
2 0.432839 11.778138
3 0.440122 11.976341
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.049359721932419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3271 %
Double Excitation Contribution (+/-): 0.0999 % / 0.5730 %
||T1||/||T2|| : 12.1495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.926425 |
| 2 1 | 2 3 | 32 | | 0.358262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026431 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026373 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8417 %
Double Excitation Contribution (+/-): 0.7379 % / 2.4204 %
||T1||/||T2|| : 5.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.586158 |
| 2 1 | 2 2 | 17 | | 0.205844 |
| 2 1 | 1 3 | 31 | | -0.292791 |
| 2 1 | 2 3 | 32 | | 0.693956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037670 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037232 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041109 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.041330 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.041959 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.054741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7062 %
Double Excitation Contribution (+/-): 1.9764 % / 6.3174 %
||T1||/||T2|| : 3.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.657209 |
| 2 1 | 2 2 | 17 | | 0.224969 |
| 2 1 | 2 3 | 32 | | -0.619620 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.108275 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.135265 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.058669 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.125414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191527
Printed all double excitations greater than 0.057598
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= 0.432839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125167 3.405978
2 0.432868 11.778933
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.056614333414416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3272 %
Double Excitation Contribution (+/-): 0.0999 % / 0.5729 %
||T1||/||T2|| : 12.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.926419 |
| 2 1 | 2 3 | 32 | | 0.358278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026432 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026373 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8454 %
Double Excitation Contribution (+/-): 0.7367 % / 2.4179 %
||T1||/||T2|| : 5.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.586241 |
| 2 1 | 2 2 | 17 | | 0.205845 |
| 2 1 | 1 3 | 31 | | -0.292767 |
| 2 1 | 2 3 | 32 | | 0.693923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037655 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037177 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041101 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.041294 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.041924 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.054716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035522
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125578 3.417145
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125578 3.417139
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.363904641468565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.0966 % / 0.5580 %
||T1||/||T2|| : 12.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.926124 |
| 2 1 | 2 3 | 32 | | 0.359227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026167 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016182
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.483317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269310941 6.1751091902
2 0.4383028073 11.9268260910
3 0.4686353070 12.7522153942
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.262551092977134
@@ 3 2 -124.051179379713091
@@ 3 3 -124.020846880017899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6034 %
Double Excitation Contribution : 6.3966 %
||T1||/||T2|| : 3.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.925681 |
| 3 1 | 2 3 | 32 | | 0.230160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095566 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109606 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065798 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052463 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193498
Printed all double excitations greater than 0.050583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5310 %
Double Excitation Contribution : 15.4690 %
||T1||/||T2|| : 2.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.322765 |
| 3 1 | 1 3 | 31 | | -0.237535 |
| 3 1 | 2 3 | 32 | | 0.811667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.082092 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241480 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081303 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.087578 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.145742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.183882
Printed all double excitations greater than 0.078661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5228 %
Double Excitation Contribution : 21.4772 %
||T1||/||T2|| : 1.9121
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 | 52 | | -0.224665 |
| 3 1 | 1 2 | 16 | | 0.728575 |
| 3 1 | 2 2 | 17 | | 0.200740 |
| 3 1 | 2 3 | 32 | | 0.376187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102891 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.119318 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.129797 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.229726 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.116699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.177226
Printed all double excitations greater than 0.092687
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= 0.468635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226977 6.176348
2 0.438402 11.929519
3 0.468780 12.756144
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= 0.468780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226976 6.176338
2 0.438401 11.929495
3 0.468778 12.756110
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.020703758672980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6093 %
Double Excitation Contribution : 6.3907 %
||T1||/||T2|| : 3.8272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.925685 |
| 3 1 | 2 3 | 32 | | 0.230229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095525 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109588 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065790 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052447 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193504
Printed all double excitations greater than 0.050560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6046 %
Double Excitation Contribution : 15.3954 %
||T1||/||T2|| : 2.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.321603 |
| 3 1 | 1 3 | 31 | | -0.237947 |
| 3 1 | 2 3 | 32 | | 0.812496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.081974 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241595 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081374 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.086808 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.144576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.183961
Printed all double excitations greater than 0.078474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6396 %
Double Excitation Contribution : 21.3604 %
||T1||/||T2|| : 1.9187
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 | 52 | | -0.225342 |
| 3 1 | 1 2 | 16 | | 0.730083 |
| 3 1 | 2 2 | 17 | | 0.201134 |
| 3 1 | 2 3 | 32 | | 0.374323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103234 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.118592 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.128994 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.228636 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.116040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.177358
Printed all double excitations greater than 0.092435
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= 0.438401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227067 6.178812
2 0.438599 11.934889
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= 0.438599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227067 6.178798
2 0.438598 11.934858
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.050884225850567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6225 %
Double Excitation Contribution : 6.3775 %
||T1||/||T2|| : 3.8315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.925703 |
| 3 1 | 2 3 | 32 | | 0.230381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095441 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109534 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065767 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052433 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193517
Printed all double excitations greater than 0.050507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7490 %
Double Excitation Contribution : 15.2510 %
||T1||/||T2|| : 2.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.319242 |
| 3 1 | 1 3 | 31 | | -0.238730 |
| 3 1 | 2 3 | 32 | | 0.814156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.081950 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241787 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081521 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.085256 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.142271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.184118
Printed all double excitations greater than 0.078105
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227635 6.194260
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227634 6.194228
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.261848490636680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7052 %
Double Excitation Contribution : 6.2948 %
||T1||/||T2|| : 3.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.925823 |
| 3 1 | 2 3 | 32 | | 0.231360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094876 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109193 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065637 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052223 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193603
Printed all double excitations greater than 0.050179
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.454761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1251414413 3.4052718409
2 0.4327709416 11.7762963658
3 0.4398983487 11.9702429803
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.364340745716106
@@ 3 2 -124.056711245492977
@@ 3 3 -124.049583838338719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3265 %
Double Excitation Contribution (+/-): 0.1001 % / 0.5735 %
||T1||/||T2|| : 12.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.926440 |
| 3 1 | 2 3 | 32 | | 0.358213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026438 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026374 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7590 %
Double Excitation Contribution (+/-): 0.7602 % / 2.4808 %
||T1||/||T2|| : 5.4639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.590661 |
| 3 1 | 2 2 | 17 | | 0.207443 |
| 3 1 | 1 3 | 31 | | -0.291776 |
| 3 1 | 2 3 | 32 | | 0.689466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037953 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037640 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.043678 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.040956 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.042927 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.056628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5423 %
Double Excitation Contribution (+/-): 2.0261 % / 6.4316 %
||T1||/||T2|| : 3.2899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.651423 |
| 3 1 | 2 2 | 17 | | 0.222835 |
| 3 1 | 2 3 | 32 | | -0.624962 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.137120 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.059418 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.110183 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.127602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.191356
Printed all double excitations greater than 0.058164
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= 0.439898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125160 3.405790
2 0.432838 11.778132
3 0.440123 11.976353
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= 0.440123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125160 3.405785
2 0.432839 11.778138
3 0.440122 11.976341
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.049359721932419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3271 %
Double Excitation Contribution (+/-): 0.0999 % / 0.5730 %
||T1||/||T2|| : 12.1495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.926425 |
| 3 1 | 2 3 | 32 | | 0.358262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026431 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026373 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8417 %
Double Excitation Contribution (+/-): 0.7379 % / 2.4204 %
||T1||/||T2|| : 5.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.586158 |
| 3 1 | 2 2 | 17 | | 0.205844 |
| 3 1 | 1 3 | 31 | | -0.292791 |
| 3 1 | 2 3 | 32 | | 0.693956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037670 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037232 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.041959 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041109 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.041330 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.054741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7062 %
Double Excitation Contribution (+/-): 1.9764 % / 6.3174 %
||T1||/||T2|| : 3.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.657209 |
| 3 1 | 2 2 | 17 | | 0.224969 |
| 3 1 | 2 3 | 32 | | -0.619620 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.135265 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.058669 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.108275 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.125414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191527
Printed all double excitations greater than 0.057598
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= 0.432839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125167 3.405978
2 0.432868 11.778933
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.056614333414430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3272 %
Double Excitation Contribution (+/-): 0.0999 % / 0.5729 %
||T1||/||T2|| : 12.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.926419 |
| 3 1 | 2 3 | 32 | | 0.358278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026432 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026373 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8454 %
Double Excitation Contribution (+/-): 0.7367 % / 2.4179 %
||T1||/||T2|| : 5.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.586241 |
| 3 1 | 2 2 | 17 | | 0.205845 |
| 3 1 | 1 3 | 31 | | -0.292767 |
| 3 1 | 2 3 | 32 | | 0.693923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037655 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037177 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.041924 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041101 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.041294 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.054716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035522
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125578 3.417145
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125578 3.417139
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.363904641468579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.0966 % / 0.5580 %
||T1||/||T2|| : 12.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.926124 |
| 3 1 | 2 3 | 32 | | 0.359227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026167 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016182
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.431286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3538786145 9.6295269437
2 0.3633542096 9.8873710009
3 0.3995050141 10.8710844333
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.135603572525682
@@ 4 2 -124.126127977488935
@@ 4 3 -124.089977172925941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5949 %
Double Excitation Contribution : 28.4051 %
||T1||/||T2|| : 1.5876
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 | 34 | | 0.564590 |
| 2 3 | 2 1 | 35 | | 0.174462 |
| 3 2 | 1 1 | 19 | | 0.564590 |
| 3 2 | 2 1 | 20 | | 0.174462 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.376538 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.140344 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.140344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.169228
Printed all double excitations greater than 0.106593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2875 %
Double Excitation Contribution : 11.7125 %
||T1||/||T2|| : 2.7455
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 | 34 | | -0.631861 |
| 2 3 | 2 1 | 35 | | -0.194288 |
| 3 2 | 1 1 | 19 | | 0.631861 |
| 3 2 | 2 1 | 20 | | 0.194288 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.090573 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.090573 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.090573 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090573 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.070470 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.070470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.187923
Printed all double excitations greater than 0.068447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7714 %
Double Excitation Contribution : 77.2286 %
||T1||/||T2|| : 0.5430
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 | 34 | | 0.281888 |
| 3 2 | 1 1 | 19 | | 0.281888 |
| 4 1 | 1 3 | 13 | | 0.223479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.755910 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.273631 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.273631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.095439
Printed all double excitations greater than 0.175760
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= 0.399505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354111 9.635850
2 0.363524 9.891982
3 0.399909 10.882083
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= 0.399909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354109 9.635787
2 0.363522 9.891938
3 0.399904 10.881946
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.089578017991201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8393 %
Double Excitation Contribution : 28.1607 %
||T1||/||T2|| : 1.5972
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 | 34 | | 0.565634 |
| 2 3 | 2 1 | 35 | | 0.174652 |
| 3 2 | 1 1 | 19 | | 0.565634 |
| 3 2 | 2 1 | 20 | | 0.174652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.374543 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.139686 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.139686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.169516
Printed all double excitations greater than 0.106133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3872 %
Double Excitation Contribution : 11.6128 %
||T1||/||T2|| : 2.7588
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 | 34 | | -0.632259 |
| 2 3 | 2 1 | 35 | | -0.194248 |
| 3 2 | 1 1 | 19 | | 0.632259 |
| 3 2 | 2 1 | 20 | | 0.194248 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.089899 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.089899 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.089899 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.089899 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.070060 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.070060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.188029
Printed all double excitations greater than 0.068155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6817 %
Double Excitation Contribution : 77.3183 %
||T1||/||T2|| : 0.5416
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 | 34 | | 0.280937 |
| 3 2 | 1 1 | 19 | | 0.280937 |
| 4 1 | 1 3 | 13 | | 0.224202 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.756618 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.274038 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.274038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.095251
Printed all double excitations greater than 0.175862
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= 0.363522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354359 9.642603
2 0.363708 9.896991
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= 0.363708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354358 9.642575
2 0.363707 9.896972
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.125775134434690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.1096 %
Double Excitation Contribution : 27.8904 %
||T1||/||T2|| : 1.6079
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 | 34 | | 0.566792 |
| 2 3 | 2 1 | 35 | | 0.174863 |
| 3 2 | 1 1 | 19 | | 0.566792 |
| 3 2 | 2 1 | 20 | | 0.174863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.372303 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.138950 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.138950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.169835
Printed all double excitations greater than 0.105623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4954 %
Double Excitation Contribution : 11.5046 %
||T1||/||T2|| : 2.7735
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 | 34 | | -0.632689 |
| 2 3 | 2 1 | 35 | | -0.194213 |
| 3 2 | 1 1 | 19 | | 0.632689 |
| 3 2 | 2 1 | 20 | | 0.194213 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.089169 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.089169 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.089169 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.089169 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.069601 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.069601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.188144
Printed all double excitations greater than 0.067837
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354421 9.644276
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.135061566247131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.1401 %
Double Excitation Contribution : 27.8599 %
||T1||/||T2|| : 1.6092
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 | 34 | | 0.566918 |
| 2 3 | 2 1 | 35 | | 0.174880 |
| 3 2 | 1 1 | 19 | | 0.566918 |
| 3 2 | 2 1 | 20 | | 0.174880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.372181 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.138919 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.138919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.169871
Printed all double excitations greater than 0.105565
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.417295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3473554983 9.4520239215
2 0.3548492386 9.6559389694
3 0.3815618552 10.3828262406
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.142126688765103
@@ 4 2 -124.134632948413511
@@ 4 3 -124.107920331900033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3238 %
Double Excitation Contribution (+/-): 1.4807 % / 19.1954 %
||T1||/||T2|| : 1.9587
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 | 34 | | -0.599099 |
| 2 3 | 2 1 | 35 | | -0.183766 |
| 3 2 | 1 1 | 19 | | 0.599099 |
| 3 2 | 2 1 | 20 | | 0.183766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.350247 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.136748 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.136748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.178128
Printed all double excitations greater than 0.090942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0513 %
Double Excitation Contribution (+/-): 0.9937 % / 2.9550 %
||T1||/||T2|| : 4.9320
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 | 34 | | 0.657221 |
| 2 3 | 2 1 | 35 | | 0.201094 |
| 3 2 | 1 1 | 19 | | 0.657221 |
| 3 2 | 2 1 | 20 | | 0.201094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.045386 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.045386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6232 %
Double Excitation Contribution (+/-): 1.5744 % / 25.8024 %
||T1||/||T2|| : 1.6287
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 | 34 | | -0.573097 |
| 2 3 | 2 1 | 35 | | -0.174284 |
| 3 2 | 1 1 | 19 | | 0.573097 |
| 3 2 | 2 1 | 20 | | 0.174284 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.408863 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.157527 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.157527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.170439
Printed all double excitations greater than 0.104646
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= 0.381562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347716 9.461834
2 0.354982 9.659549
3 0.382028 10.395502
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= 0.382028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347714 9.461789
2 0.354985 9.659634
3 0.382024 10.395403
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.107458158365858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7540 %
Double Excitation Contribution (+/-): 1.4575 % / 18.7886 %
||T1||/||T2|| : 1.9848
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 | 34 | | -0.600747 |
| 2 3 | 2 1 | 35 | | -0.184167 |
| 3 2 | 1 1 | 19 | | 0.600747 |
| 3 2 | 2 1 | 20 | | 0.184167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.346070 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.135183 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.135183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.178610
Printed all double excitations greater than 0.089991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0889 %
Double Excitation Contribution (+/-): 0.9858 % / 2.9253 %
||T1||/||T2|| : 4.9566
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 | 34 | | 0.657384 |
| 2 3 | 2 1 | 35 | | 0.201017 |
| 3 2 | 1 1 | 19 | | 0.657384 |
| 3 2 | 2 1 | 20 | | 0.201017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044969 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2471 %
Double Excitation Contribution (+/-): 1.5689 % / 26.1840 %
||T1||/||T2|| : 1.6135
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 | 34 | | -0.571664 |
| 2 3 | 2 1 | 35 | | -0.173632 |
| 3 2 | 1 1 | 19 | | 0.571664 |
| 3 2 | 2 1 | 20 | | 0.173632 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.412768 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.159115 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.159115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.169997
Printed all double excitations greater than 0.105362
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= 0.354985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347975 9.468890
2 0.355087 9.662404
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= 0.355087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347976 9.468899
2 0.355087 9.662422
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.134394695764556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0674 %
Double Excitation Contribution (+/-): 1.4404 % / 18.4922 %
||T1||/||T2|| : 2.0042
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 | 34 | | -0.601954 |
| 2 3 | 2 1 | 35 | | -0.184427 |
| 3 2 | 1 1 | 19 | | 0.601954 |
| 3 2 | 2 1 | 20 | | 0.184427 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.342995 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.134033 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.134033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.178961
Printed all double excitations greater than 0.089292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1165 %
Double Excitation Contribution (+/-): 0.9799 % / 2.9035 %
||T1||/||T2|| : 4.9750
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 | 34 | | 0.657511 |
| 2 3 | 2 1 | 35 | | 0.200931 |
| 3 2 | 1 1 | 19 | | 0.657511 |
| 3 2 | 2 1 | 20 | | 0.200931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044681 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039413
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348026 9.470278
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.141455851722853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0883 %
Double Excitation Contribution (+/-): 1.4380 % / 18.4736 %
||T1||/||T2|| : 2.0055
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 | 34 | | -0.602042 |
| 2 3 | 2 1 | 35 | | -0.184417 |
| 3 2 | 1 1 | 19 | | 0.602042 |
| 3 2 | 2 1 | 20 | | 0.184417 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.342843 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.133986 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.133986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.178984
Printed all double excitations greater than 0.089245
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1332320325
Total MP2 energy: -124.4636602930
Total CC2 energy: -124.4709425128
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3533451 | 9.61501 | 77550.292 | 94.98 |
| ^1A1 | 2 | 0.3560195 | 9.68778 | 78137.248 | 93.38 |
| ^1A1 | 3 | 0.3945809 | 10.73709 | 86600.506 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3083281 | 8.39004 | 67670.202 | 99.36 |
| ^3A1 | 2 | 0.3382455 | 9.20413 | 74236.301 | 97.74 |
| ^3A1 | 3 | 0.3485057 | 9.48332 | 76488.157 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2281590 | 6.20852 | 50075.104 | 96.88 |
| ^1B1 | 2 | 0.4486302 | 12.20785 | 98462.945 | 96.12 |
| ^1B1 | 3 | 0.4748578 | 12.92154 | 104219.246 | 93.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1172090 | 3.18942 | 25724.413 | 99.67 |
| ^3B1 | 2 | 0.4297425 | 11.69389 | 94317.574 | 98.80 |
| ^3B1 | 3 | 0.4479229 | 12.18860 | 98307.721 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2281590 | 6.20852 | 50075.104 | 96.88 |
| ^1B2 | 2 | 0.4486302 | 12.20785 | 98462.945 | 96.12 |
| ^1B2 | 3 | 0.4748578 | 12.92154 | 104219.246 | 93.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1172090 | 3.18942 | 25724.413 | 99.67 |
| ^3B2 | 2 | 0.4297425 | 11.69389 | 94317.574 | 98.80 |
| ^3B2 | 3 | 0.4479229 | 12.18860 | 98307.721 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3560198 | 9.68779 | 78137.304 | 91.91 |
| ^1A2 | 2 | 0.3567060 | 9.70647 | 78287.927 | 92.52 |
| ^1A2 | 3 | 0.6225034 | 16.93918 | 136623.705 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3485053 | 9.48331 | 76488.067 | 97.52 |
| ^3A2 | 2 | 0.3560933 | 9.68979 | 78153.451 | 97.28 |
| ^3A2 | 3 | 0.6234361 | 16.96456 | 136828.410 | 96.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1175973811
2 ^1A1 -124.1149230130
3 ^1A1 -124.0763615727
1 ^3A1 -124.1626143848
2 ^3A1 -124.1326970345
3 ^3A1 -124.1224368256
1 ^1B1 -124.2427835509
2 ^1B1 -124.0223123214
3 ^1B1 -123.9960846855
1 ^3B1 -124.3537334640
2 ^3B1 -124.0412000198
3 ^3B1 -124.0230195761
1 ^1B2 -124.2427835509
2 ^1B2 -124.0223123214
3 ^1B2 -123.9960846855
1 ^3B2 -124.3537334640
2 ^3B2 -124.0412000198
3 ^3B2 -124.0230195761
1 ^1A2 -124.1149227587
2 ^1A2 -124.1142364667
3 ^1A2 -123.8484391038
1 ^3A2 -124.1224372332
2 ^3A2 -124.1148491840
3 ^3A2 -123.8475063971
Total SCF energy: -124.1332320325
Total RSTAR energy: -124.4709425128
Total CCSD energy: -124.4757267962
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3634820 | 9.89085 | 79775.077 | 94.80 |
| ^1A1 | 2 | 0.3655170 | 9.94622 | 80221.702 | 87.31 |
| ^1A1 | 3 | 0.4089690 | 11.12861 | 89758.316 | 85.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3155842 | 8.58748 | 69262.726 | 99.02 |
| ^3A1 | 2 | 0.3489235 | 9.49469 | 76579.860 | 97.86 |
| ^3A1 | 3 | 0.3619315 | 9.84866 | 79434.780 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2293534 | 6.24102 | 50337.257 | 94.51 |
| ^1B1 | 2 | 0.4466165 | 12.15305 | 98021.001 | 89.81 |
| ^1B1 | 3 | 0.4833173 | 13.15173 | 106075.874 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1245689 | 3.38969 | 27339.712 | 99.47 |
| ^3B1 | 2 | 0.4376294 | 11.90850 | 96048.560 | 98.64 |
| ^3B1 | 3 | 0.4547609 | 12.37467 | 99808.484 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2293534 | 6.24102 | 50337.257 | 94.51 |
| ^1B2 | 2 | 0.4466165 | 12.15305 | 98021.001 | 89.81 |
| ^1B2 | 3 | 0.4833173 | 13.15173 | 106075.874 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1245689 | 3.38969 | 27339.712 | 99.47 |
| ^3B2 | 2 | 0.4376294 | 11.90850 | 96048.560 | 98.64 |
| ^3B2 | 3 | 0.4547609 | 12.37467 | 99808.484 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3655173 | 9.94623 | 80221.781 | 83.36 |
| ^1A2 | 2 | 0.3726007 | 10.13898 | 81776.399 | 93.20 |
| ^1A2 | 3 | 0.4312863 | 11.73590 | 94656.400 | 17.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3619312 | 9.84865 | 79434.706 | 97.73 |
| ^3A2 | 2 | 0.3627001 | 9.86957 | 79603.464 | 93.08 |
| ^3A2 | 3 | 0.4172947 | 11.35517 | 91585.591 | 42.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1122447965
2 ^1A1 -124.1102098232
3 ^1A1 -124.0667578145
1 ^3A1 -124.1601425910
2 ^3A1 -124.1268032769
3 ^3A1 -124.1137953037
1 ^1B1 -124.2463733767
2 ^1B1 -124.0291102518
3 ^1B1 -123.9924095458
1 ^3B1 -124.3511578993
2 ^3B1 -124.0380973503
3 ^3B1 -124.0209658770
1 ^1B2 -124.2463733767
2 ^1B2 -124.0291102518
3 ^1B2 -123.9924095458
1 ^3B2 -124.3511578993
2 ^3B2 -124.0380973503
3 ^3B2 -124.0209658770
1 ^1A2 -124.1102094632
2 ^1A2 -124.1031261026
3 ^1A2 -124.0444404978
1 ^3A2 -124.1137956422
2 ^3A2 -124.1130267218
3 ^3A2 -124.0584321350
Total SCF energy: -124.1332320325
Total RSTAR energy: -124.4757267962
Total CC3 energy: -124.4894821871
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3538425 | 9.62854 | 77659.454 | 92.64 |
| ^1A1 | 2 | 0.3544224 | 9.64432 | 77786.726 | 78.86 |
| ^1A1 | 3 | 0.3973615 | 10.81276 | 87210.764 | 77.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3093049 | 8.41662 | 67884.584 | 98.68 |
| ^3A1 | 2 | 0.3439477 | 9.35929 | 75487.785 | 96.39 |
| ^3A1 | 3 | 0.3550929 | 9.66257 | 77933.875 | 96.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2276337 | 6.19423 | 49959.821 | 93.71 |
| ^1B1 | 2 | 0.4385980 | 11.93486 | 96261.125 | 84.75 |
| ^1B1 | 3 | 0.4687784 | 12.75611 | 102884.972 | 78.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1255775 | 3.41714 | 27561.085 | 99.35 |
| ^3B1 | 2 | 0.4328679 | 11.77893 | 95003.512 | 96.85 |
| ^3B1 | 3 | 0.4401225 | 11.97634 | 96595.715 | 91.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2276337 | 6.19423 | 49959.821 | 93.71 |
| ^1B2 | 2 | 0.4385980 | 11.93486 | 96261.125 | 84.75 |
| ^1B2 | 3 | 0.4687784 | 12.75611 | 102884.972 | 78.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1255775 | 3.41714 | 27561.085 | 99.35 |
| ^3B2 | 2 | 0.4328679 | 11.77893 | 95003.512 | 96.85 |
| ^3B2 | 3 | 0.4401225 | 11.97634 | 96595.715 | 91.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3544206 | 9.64428 | 77786.334 | 72.14 |
| ^1A2 | 2 | 0.3637071 | 9.89697 | 79824.471 | 88.50 |
| ^1A2 | 3 | 0.3999042 | 10.88195 | 87768.819 | 22.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3480263 | 9.47028 | 76382.951 | 80.09 |
| ^3A2 | 2 | 0.3550875 | 9.66242 | 77932.696 | 96.12 |
| ^3A2 | 3 | 0.3820240 | 10.39540 | 83844.582 | 72.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1356396779
2 ^1A1 -124.1350597827
3 ^1A1 -124.0921207064
1 ^3A1 -124.1801772630
2 ^3A1 -124.1455345259
3 ^3A1 -124.1343893201
1 ^1B1 -124.2618484906
2 ^1B1 -124.0508842259
3 ^1B1 -124.0207037587
1 ^3B1 -124.3639046415
2 ^3B1 -124.0566143334
3 ^3B1 -124.0493597219
1 ^1B2 -124.2618484906
2 ^1B2 -124.0508842259
3 ^1B2 -124.0207037587
1 ^3B2 -124.3639046415
2 ^3B2 -124.0566143334
3 ^3B2 -124.0493597219
1 ^1A2 -124.1350615662
2 ^1A2 -124.1257751344
3 ^1A2 -124.0895780180
1 ^3A2 -124.1414558517
2 ^3A2 -124.1343946958
3 ^3A2 -124.1074581584
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15020.379 1599.074
Date and time (Linux) : Wed Oct 9 16:51:28 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 10 minutes 21 seconds
Total wall time used in DALTON: 26 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 16:51:28 2019
Host name : nazare020.cluster
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