loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-11.out

8538 lines
354 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 16:57:20 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/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 0.29666658 Isotope 1
3 : 0.00000000 0.00000000 -0.80333342 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8033334182
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.736124 0.000000 1.000000 0.000000
IC 1.736124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 291096.19 MHz ( 9.709924 cm-1)
@ Nuclear repulsion energy : 24.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li 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 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li 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 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li 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 Li dxy 15
66 Li dxy 21
67 Li 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 0.25999898 0.66085145 2.20436317
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 1.06 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.401742 -3.237218 -1.210210 -0.357894 -0.176095
-0.106042
Huckel EWMO eigenvalues for symmetry : 2
-0.748369 -0.111631
Huckel EWMO eigenvalues for symmetry : 3
-0.748369 -0.111631
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:57:20 2019
Host name : nazare066.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 12
@ 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 6 | 4 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 12 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -102.784404098 5.89D+00 -1.03D+02 4 1 1 0
Virial theorem: -V/T = 1.882517
@ MULPOP Li 0.53; F -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.074266944 1.66D+00 -1.29D+00 4 1 1 0
Virial theorem: -V/T = 1.950297
@ MULPOP Li -0.20; F 0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.246262570 5.74D-01 -1.72D-01 4 1 1 0
Virial theorem: -V/T = 1.940564
@ MULPOP Li -0.35; F 0.35;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.330964919 6.91D-01 -8.47D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.964212
@ MULPOP Li -0.81; F 0.81;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -104.472323272 3.81D-01 -1.41D-01 4 1 1 0
Virial theorem: -V/T = 1.959872
@ MULPOP Li -0.85; F 0.85;
5 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 6 -104.538610267 3.32D-01 -6.63D-02 4 1 1 0
Virial theorem: -V/T = 1.962370
@ MULPOP Li -0.88; F 0.88;
6 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 7 -104.590799675 2.80D-01 -5.22D-02 4 1 1 0
Virial theorem: -V/T = 1.955673
@ MULPOP Li -0.76; F 0.76;
7 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 8 -104.603558843 7.88D-02 -1.28D-02 4 1 1 0
Virial theorem: -V/T = 1.957291
@ MULPOP Li -0.77; F 0.77;
8 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 9 -104.606086575 1.42D-02 -2.53D-03 4 1 1 0
Virial theorem: -V/T = 1.956759
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 10 -104.606126156 1.89D-02 -3.96D-05 4 1 1 0
Virial theorem: -V/T = 1.956265
@ MULPOP Li -0.76; F 0.76;
-----------------------------------------------------------------------------
@ 11 -104.606148494 4.00D-03 -2.23D-05 4 1 1 0
Virial theorem: -V/T = 1.956484
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 12 -104.606150257 2.79D-04 -1.76D-06 4 1 1 0
Virial theorem: -V/T = 1.956520
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 13 -104.606150270 3.12D-05 -1.31D-08 4 1 1 0
Virial theorem: -V/T = 1.956517
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 14 -104.606150270 7.72D-06 -3.09D-10 4 1 1 0
Virial theorem: -V/T = 1.956517
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 15 -104.606150270 1.05D-06 -8.24D-12 4 1 1 0
Virial theorem: -V/T = 1.956517
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 16 -104.606150270 3.36D-07 -2.27D-13 4 1 1 0
@ *** DIIS converged in 16 iterations !
@ Converged SCF energy, gradient: -104.606150270028 3.36D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.91839757 -3.92751245 -1.68318741 -0.25151535 0.02339014
0.06919191 0.13314498 0.18899316 0.22803921 0.27148902
0.38932674 0.51077199 0.64449679 0.70051150 0.75402894
0.77212936 0.88871004 1.42662390 1.49735022 2.18535843
2.19717084 2.93878479 3.66552068 4.85607576
2 B1 -1.29150005 0.03687383 0.13800451 0.22497393 0.43893155
0.64376962 0.75102952 0.78369139 1.10110628 1.58840953
2.91527494 4.21655682 6.76037985 6.89517445 8.70398133
9.24207070
3 B2 -1.29150005 0.03687383 0.13800451 0.22497393 0.43893155
0.64376962 0.75102952 0.78369139 1.10110628 1.58840953
2.91527494 4.21655682 6.76037985 6.89517445 8.70398133
9.24207070
4 A2 0.22803921 0.64449679 0.77212936 2.19717084 6.70930836
8.51613153
E(LUMO) : 0.02339014 au (symmetry 1)
- E(HOMO) : -0.25151535 au (symmetry 1)
------------------------------------------
gap : 0.27490548 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.621 0.097
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.606150270028
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -129.151604815482
@ Final gradient norm: 0.000000335800
Date and time (Linux) : Wed Oct 9 16:57:20 2019
Host name : nazare066.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 Li :s -0.0002 -1.5776 -0.2005 0.2726 0.0601 -0.2392 0.2874
2 Li :s 0.0090 -3.8880 0.7793 1.8525 0.5315 -1.2252 1.0613
3 Li :s -0.0098 1.6117 -0.3602 -1.2402 -0.8817 3.4185 -1.5041
4 Li :s -0.0054 2.0224 -0.4097 -1.1373 -1.5970 3.2854 -1.7562
5 Li :pz -0.0121 -0.4660 0.1893 3.0146 -1.3657 3.1683 -2.5212
6 Li :pz 0.0068 0.2511 -0.0925 -1.5740 0.8252 -1.0777 3.2276
7 Li :pz 0.0045 0.1768 -0.0742 -1.1614 -0.3832 -2.0301 -0.1525
8 Li :dxx 0.0004 0.0902 -0.0140 -0.0808 0.1125 -0.4165 0.1205
9 Li :dyy 0.0004 0.0902 -0.0140 -0.0808 0.1125 -0.4165 0.1205
10 Li :dzz -0.0006 0.0503 -0.0044 0.0589 0.1358 -0.4708 -0.0182
11 Li :dxx 0.0006 0.0604 -0.0064 -0.0379 0.2701 -0.6754 0.2950
12 Li :dyy 0.0006 0.0604 -0.0064 -0.0379 0.2701 -0.6754 0.2950
13 Li :dzz 0.0006 0.0687 -0.0105 -0.0836 0.1948 -0.7691 0.6055
14 Li :fxxz 0.0001 0.0073 -0.0047 -0.0414 0.0054 -0.0730 -0.0480
15 Li :fyyz 0.0001 0.0073 -0.0047 -0.0414 0.0054 -0.0730 -0.0480
16 Li :fzzz -0.0002 0.0015 -0.0034 -0.0280 0.0157 -0.1310 -0.0418
17 F :s -0.9932 0.0240 0.0283 0.0351 0.0052 -0.0013 0.0089
18 F :s 0.0199 -0.4294 0.9672 0.4167 0.0346 0.0903 -0.1192
19 F :s -0.0090 0.0053 0.0146 0.0328 -0.0352 0.0387 -0.0705
20 F :s 0.0047 0.2432 -0.0534 -0.6086 0.7505 -1.7459 0.9484
21 F :pz 0.0123 0.4240 0.4827 -0.3810 0.1097 -0.1811 0.0073
22 F :pz -0.0083 -0.1344 -0.0801 0.0753 -0.0389 0.0938 -0.0814
23 F :pz -0.0026 -0.0869 -0.1256 -0.0441 -0.2452 0.7834 -0.0303
26 F :dzz -0.0019 -0.0290 -0.0101 0.0088 -0.0050 0.0026 0.0012
27 F :dxx -0.0032 0.0177 0.0169 0.0183 -0.0282 0.0374 -0.0614
28 F :dyy -0.0032 0.0177 0.0169 0.0183 -0.0282 0.0374 -0.0614
29 F :dzz -0.0024 -0.0203 0.0042 0.0283 -0.0182 -0.0069 -0.0142
32 F :fzzz -0.0000 0.0163 0.0036 -0.0105 0.0004 0.0003 -0.0034
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4178 -0.0000 -1.0998 -0.1143 0.9465 0.0000 -2.2095
2 Li :s 3.7084 -0.0000 -7.0498 1.6000 6.4591 0.0000 -13.9144
3 Li :s -4.4969 0.0000 13.1277 7.1156 -6.7398 -0.0000 34.9249
4 Li :s -3.4236 0.0000 6.0867 0.6543 -4.5029 -0.0000 9.8239
5 Li :pz 1.2189 0.0000 2.9207 3.6916 -5.9811 -0.0000 16.6946
6 Li :pz -0.4586 -0.0000 -0.3074 -1.2230 5.3298 0.0000 -8.0677
7 Li :pz -0.5368 -0.0000 -1.5693 -1.6474 1.6228 0.0000 -6.5564
8 Li :dxx 0.2289 -0.1022 -0.9988 -0.5758 0.0854 0.6147 -3.0365
9 Li :dyy 0.2289 0.1022 -0.9988 -0.5758 0.0854 -0.6147 -3.0365
10 Li :dzz 0.5759 0.0000 -1.2139 -1.3960 -0.0881 -0.0000 -3.2689
11 Li :dxx 0.8585 0.5680 -1.4121 -1.4739 0.7101 -0.4183 -3.1112
12 Li :dyy 0.8585 -0.5680 -1.4121 -1.4739 0.7101 0.4183 -3.1112
13 Li :dzz 0.1824 0.0000 -1.9826 -0.8147 0.6773 -0.0000 -3.5186
14 Li :fxxz 0.0024 0.0289 -0.1341 -0.0536 -0.2989 0.2543 -0.3781
15 Li :fyyz 0.0024 -0.0289 -0.1341 -0.0536 -0.2989 -0.2543 -0.3781
16 Li :fzzz 0.0252 0.0000 -0.2953 -0.3089 -0.3055 -0.0000 -0.7305
17 F :s 0.0112 -0.0000 -0.0576 0.0191 0.0953 0.0000 -0.0689
18 F :s 0.1247 -0.0000 -0.3205 0.1490 0.6358 0.0000 -0.1439
19 F :s -0.0737 0.0000 0.0154 0.1349 -0.2378 -0.0000 0.1929
20 F :s 1.1387 -0.0000 -3.3070 -3.0170 3.1913 0.0000 -11.2560
21 F :pz -0.4057 0.0000 0.3575 -0.4994 0.0274 -0.0000 -0.3211
22 F :pz -0.0202 0.0000 0.1365 -0.0273 -0.1775 -0.0000 0.4583
23 F :pz -0.9787 -0.0000 2.1094 1.6100 -0.2347 0.0000 5.9258
24 F :dxx -0.0038 0.0002 0.0051 0.0156 -0.0259 0.0110 0.0144
25 F :dyy -0.0038 -0.0002 0.0051 0.0156 -0.0259 -0.0110 0.0144
26 F :dzz -0.0089 -0.0000 -0.0085 -0.0000 -0.0156 0.0000 0.0096
27 F :dxx -0.0559 0.0157 0.0340 0.1405 -0.2009 0.0211 0.1927
28 F :dyy -0.0559 -0.0157 0.0340 0.1405 -0.2009 -0.0211 0.1927
29 F :dzz -0.0378 -0.0000 -0.0770 0.0328 -0.1142 -0.0000 -0.0803
30 F :fxxz -0.0020 -0.0010 -0.0026 -0.0045 0.0012 -0.0032 -0.0130
31 F :fyyz -0.0020 0.0010 -0.0026 -0.0045 0.0012 0.0032 -0.0130
32 F :fzzz -0.0076 0.0000 0.0178 0.0051 -0.0158 -0.0000 0.0281
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -1.1204 -0.1212 -0.4791 -2.2319 3.1547 -2.1333 -0.0000
2 Li :px 0.5837 0.3687 2.2023 0.9925 -3.7409 2.0758 0.0000
3 Li :px 0.4299 -1.1111 -0.9907 0.9282 -0.5162 0.5324 0.0000
4 Li :dxz -0.1081 0.0384 -0.0955 -0.4226 -0.2237 -1.4703 -0.0000
5 Li :dxz 0.0285 -0.0958 0.2245 1.1670 0.2617 0.7772 -0.0000
6 Li :fxxx 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 0.2041
7 Li :fxyy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 -0.6123
8 Li :fxzz -0.0040 -0.0188 -0.0696 0.0376 0.1635 -0.6209 -0.0000
9 F :px -1.0597 0.0827 -0.1799 -0.0210 -0.3755 0.1020 0.0000
10 F :px -0.0289 -0.0107 -0.0560 0.0729 0.0766 0.1499 -0.0000
11 F :px 0.3600 -0.0249 0.1070 0.3570 0.0596 0.8432 0.0000
12 F :dxz 0.0263 -0.0023 0.0037 0.0071 0.0047 -0.0212 -0.0000
13 F :dxz 0.0472 -0.0019 0.0069 -0.0144 -0.0138 -0.1273 0.0000
14 F :fxxx 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 0.0006
15 F :fxyy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 -0.0018
16 F :fxzz -0.0162 0.0025 0.0027 -0.0008 -0.0166 0.0106 0.0000
Orbital 8 9 10 11
1 Li :px -0.9466 9.6008 21.7600 30.4019
2 Li :px 0.2949 -3.9757 -12.4025 -15.9498
3 Li :px 0.4218 -3.9749 -8.0773 -11.6641
4 Li :dxz 0.8371 1.1259 3.2141 2.9944
5 Li :dxz -0.4786 -0.4890 -0.5651 -0.5454
6 Li :fxxx 0.1903 -0.4528 -0.1148 -0.4675
7 Li :fxyy 0.1903 -0.4528 -0.1148 -0.4675
8 Li :fxzz -0.4407 -0.2320 0.6368 0.0084
9 F :px -0.0392 -0.4020 0.1227 0.6787
10 F :px 0.0524 -0.8569 0.5399 -0.9249
11 F :px -0.0094 -0.3314 -6.2649 -6.3509
12 F :dxz -0.0015 -0.0127 -0.0459 0.0090
13 F :dxz 0.0350 0.0194 -0.1598 1.5928
14 F :fxxx -0.0021 0.0530 -0.0308 0.0649
15 F :fxyy -0.0021 0.0530 -0.0308 0.0649
16 F :fxzz -0.0071 0.0361 -0.0575 -0.0146
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -1.1204 -0.1212 -0.4791 -2.2319 3.1547 -2.1333 -0.0000
2 Li :py 0.5837 0.3687 2.2023 0.9925 -3.7409 2.0758 0.0000
3 Li :py 0.4299 -1.1111 -0.9907 0.9282 -0.5162 0.5324 0.0000
4 Li :dyz -0.1081 0.0384 -0.0955 -0.4226 -0.2237 -1.4703 -0.0000
5 Li :dyz 0.0285 -0.0958 0.2245 1.1670 0.2617 0.7772 -0.0000
6 Li :fxxy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 -0.6123
7 Li :fyyy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 0.2041
8 Li :fyzz -0.0040 -0.0188 -0.0696 0.0376 0.1635 -0.6209 -0.0000
9 F :py -1.0597 0.0827 -0.1799 -0.0210 -0.3755 0.1020 0.0000
10 F :py -0.0289 -0.0107 -0.0560 0.0729 0.0766 0.1499 -0.0000
11 F :py 0.3600 -0.0249 0.1070 0.3570 0.0596 0.8432 0.0000
12 F :dyz 0.0263 -0.0023 0.0037 0.0071 0.0047 -0.0212 -0.0000
13 F :dyz 0.0472 -0.0019 0.0069 -0.0144 -0.0138 -0.1273 0.0000
14 F :fxxy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 -0.0018
15 F :fyyy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 0.0006
16 F :fyzz -0.0162 0.0025 0.0027 -0.0008 -0.0166 0.0106 0.0000
Orbital 8 9 10 11
1 Li :py -0.9466 9.6008 21.7600 30.4019
2 Li :py 0.2949 -3.9757 -12.4025 -15.9498
3 Li :py 0.4218 -3.9749 -8.0773 -11.6641
4 Li :dyz 0.8371 1.1259 3.2141 2.9944
5 Li :dyz -0.4786 -0.4890 -0.5651 -0.5454
6 Li :fxxy 0.1903 -0.4528 -0.1148 -0.4675
7 Li :fyyy 0.1903 -0.4528 -0.1148 -0.4675
8 Li :fyzz -0.4407 -0.2320 0.6368 0.0084
9 F :py -0.0392 -0.4020 0.1227 0.6787
10 F :py 0.0524 -0.8569 0.5399 -0.9249
11 F :py -0.0094 -0.3314 -6.2649 -6.3509
12 F :dyz -0.0015 -0.0127 -0.0459 0.0090
13 F :dyz 0.0350 0.0194 -0.1598 1.5928
14 F :fxxy -0.0021 0.0530 -0.0308 0.0649
15 F :fyyy -0.0021 0.0530 -0.0308 0.0649
16 F :fyzz -0.0071 0.0361 -0.0575 -0.0146
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2045 -1.2294 -0.7330 -0.6655 -0.0406 -0.2465
2 Li :dxy 1.1359 0.8365 0.4225 0.3208 0.0310 0.1151
3 Li :fxyz 0.0577 -0.5086 0.8601 -0.2783 0.0516 -0.1071
4 F :dxy 0.0004 -0.0220 0.0035 0.0172 0.0666 -1.1784
5 F :dxy 0.0315 -0.0422 -0.0353 1.1076 -0.0691 0.7093
6 F :fxyz -0.0020 0.0065 0.0055 -0.0319 -0.9992 -0.0600
Total CPU time used in SIRIUS : 0.70 seconds
Total wall time used in SIRIUS : 0.11 seconds
Date and time (Linux) : Wed Oct 9 16:57:20 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9184
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.9275
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 : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -104.8276035444665126
Iter. 1: Coupled cluster CC2 energy : -104.8275155003182419
Iter. 2: Coupled cluster CC2 energy : -104.8311440012109585
Iter. 3: Coupled cluster CC2 energy : -104.8325006681490947
Iter. 4: Coupled cluster CC2 energy : -104.8325500657356173
Iter. 5: Coupled cluster CC2 energy : -104.8325770799749250
Iter. 6: Coupled cluster CC2 energy : -104.8326164692092988
Iter. 7: Coupled cluster CC2 energy : -104.8326138016399938
Iter. 8: Coupled cluster CC2 energy : -104.8326137216784559
Iter. 9: Coupled cluster CC2 energy : -104.8326137945061305
Iter. 10: Coupled cluster CC2 energy : -104.8326138821406630
Iter. 11: Coupled cluster CC2 energy : -104.8326138993049028
Iter. 12: Coupled cluster CC2 energy : -104.8326139241652584
Iter. 13: Coupled cluster CC2 energy : -104.8326139340952068
CC2 energy converged to within 0.10D-07 is -104.832613934095
Final 2-norm of the CC vector function: 8.15471662D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6061502700
Total MP2 energy: -104.8276035445
Total CC2 energy: -104.8326139341
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1418965654 3.8612019601
2 0.1789644931 4.8698715817
3 0.2092485362 5.6939423145
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.690717368659534
@@ 1 2 -104.653649440994158
@@ 1 3 -104.623365397874522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7327 %
Double Excitation Contribution : 5.2673 %
||T1||/||T2|| : 4.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.921843 |
| 1 1 | 3 2 | 31 | | -0.304873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.115675 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.092332 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.081061 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.056027 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.093057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5624 %
Double Excitation Contribution : 3.4376 %
||T1||/||T2|| : 5.3000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.214831 |
| 1 1 | 2 2 | 30 | | -0.519912 |
| 1 1 | 3 2 | 31 | | 0.285359 |
| 1 1 | 4 2 | 32 | | -0.678159 |
| 1 1 | 7 2 | 35 | | -0.301261 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.051705 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.040585 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.037435 |
| 1 1 1 1 | 7 4 2 2 | 35 32 | 627 | 0.039924 |
| 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.043158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196532
Printed all double excitations greater than 0.037082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1753 %
Double Excitation Contribution : 3.8247 %
||T1||/||T2|| : 5.0145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.825529 |
| 1 1 | 4 2 | 32 | | -0.472608 |
| 1 1 | 7 2 | 35 | | -0.221231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.065705 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.105804 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.042867 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.096117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039114
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0971373270 2.6432411255
2 0.1248404736 3.3970820916
3 0.2052377902 5.5848043623
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.735476607116425
@@ 1 2 -104.707773460512911
@@ 1 3 -104.627376143940850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6572 %
Double Excitation Contribution (+/-): 0.0749 % / 0.2679 %
||T1||/||T2|| : 17.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.519684 |
| 1 1 | 2 2 | 30 | | -0.475428 |
| 1 1 | 4 2 | 32 | | -0.593020 |
| 1 1 | 6 2 | 34 | | 0.273738 |
| 1 1 | 7 2 | 35 | | -0.252470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.015874 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.013406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3291 %
Double Excitation Contribution (+/-): 0.0633 % / 0.6076 %
||T1||/||T2|| : 12.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.764236 |
| 1 1 | 3 2 | 31 | | -0.488771 |
| 1 1 | 4 2 | 32 | | 0.260000 |
| 1 1 | 7 2 | 35 | | 0.214811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040764 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.037559 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.029034 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.019145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1805 %
Double Excitation Contribution (+/-): 0.0459 % / 0.7736 %
||T1||/||T2|| : 11.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.792197 |
| 1 1 | 4 2 | 32 | | -0.512546 |
| 1 1 | 7 2 | 35 | | -0.245540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.042130 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.047204 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.040722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018105
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526768740 4.1545490793
2 0.2432099171 6.6180784974
3 0.2842492285 7.7348149692
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.679937060059956
@@ 2 2 -104.589404017013507
@@ 2 3 -104.548364705553681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3829 %
Double Excitation Contribution : 5.6171 %
||T1||/||T2|| : 4.0991
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 | | 0.902327 |
| 2 1 | 2 2 | 17 | | -0.357871 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.104334 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.111398 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.094636 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.083702 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.049293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9043 %
Double Excitation Contribution : 5.0957 %
||T1||/||T2|| : 4.3156
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 | | 0.360308 |
| 2 1 | 2 2 | 17 | | 0.895260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.075039 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.051937 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.072922 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.045307 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.085395 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.076954 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.099403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194838
Printed all double excitations greater than 0.045147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1882 %
Double Excitation Contribution : 4.8118 %
||T1||/||T2|| : 4.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.970157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.060204 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.082123 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.065692 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.094363 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.058798 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.048217 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.055327 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.057906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043872
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1296955766 3.5291961644
2 0.2245122017 6.1092877808
3 0.2686930704 7.3115103739
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.702918357523842
@@ 2 2 -104.608101732376156
@@ 2 3 -104.563920863668400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3682 %
Double Excitation Contribution (+/-): 0.0366 % / 0.5952 %
||T1||/||T2|| : 12.5409
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 | | 0.814068 |
| 2 1 | 2 2 | 17 | | -0.539314 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.032851 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.033717 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.026058 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.033004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9285 %
Double Excitation Contribution (+/-): 0.0354 % / 1.0361 %
||T1||/||T2|| : 9.6089
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 | | 0.559620 |
| 2 1 | 2 2 | 17 | | 0.744720 |
| 2 1 | 3 2 | 18 | | -0.265955 |
| 2 1 | 4 2 | 19 | | 0.220711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.026618 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.035493 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.038052 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.034484 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.036252 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.034088 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.038005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.0435 % / 0.6816 %
||T1||/||T2|| : 11.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.320636 |
| 2 1 | 3 2 | 18 | | 0.931186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.034533 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.032358 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.029699 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.030655 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.019582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526768740 4.1545490793
2 0.2432099171 6.6180784974
3 0.2842492285 7.7348149692
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.679937060059956
@@ 3 2 -104.589404017013507
@@ 3 3 -104.548364705553652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3829 %
Double Excitation Contribution : 5.6171 %
||T1||/||T2|| : 4.0991
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 | | 0.902327 |
| 3 1 | 2 2 | 17 | | -0.357871 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.104334 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.111398 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.094636 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.083702 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.049293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9043 %
Double Excitation Contribution : 5.0957 %
||T1||/||T2|| : 4.3156
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 | | 0.360308 |
| 3 1 | 2 2 | 17 | | 0.895260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.075039 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.051937 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.072922 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.045307 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.085395 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.076954 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.099403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194838
Printed all double excitations greater than 0.045147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1882 %
Double Excitation Contribution : 4.8118 %
||T1||/||T2|| : 4.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.970157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.060204 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.082123 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.065692 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.094363 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.058798 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.048217 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.055327 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.057906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043872
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1296955766 3.5291961644
2 0.2245122017 6.1092877808
3 0.2686930704 7.3115103739
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.702918357523842
@@ 3 2 -104.608101732376184
@@ 3 3 -104.563920863668343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3682 %
Double Excitation Contribution (+/-): 0.0366 % / 0.5952 %
||T1||/||T2|| : 12.5409
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 | | 0.814068 |
| 3 1 | 2 2 | 17 | | -0.539314 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.032851 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.033717 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.026058 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.033004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9285 %
Double Excitation Contribution (+/-): 0.0354 % / 1.0361 %
||T1||/||T2|| : 9.6089
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 | | 0.559620 |
| 3 1 | 2 2 | 17 | | 0.744720 |
| 3 1 | 3 2 | 18 | | -0.265955 |
| 3 1 | 4 2 | 19 | | 0.220711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.026618 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.035493 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.038052 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.034484 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.036252 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.034088 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.038005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.0435 % / 0.6816 %
||T1||/||T2|| : 11.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.320636 |
| 3 1 | 3 2 | 18 | | 0.931186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.034533 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.032358 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.029699 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.030655 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.019582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2825207139 7.6877796928
2 0.5773750451 15.7111741842
3 0.6362490302 17.3132168152
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.550093220210883
@@ 4 2 -104.255238889042218
@@ 4 3 -104.196364903849826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6024 %
Double Excitation Contribution : 5.3976 %
||T1||/||T2|| : 4.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.968657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.049232 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.053604 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.053601 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.068212 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.103225 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.075303 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.079420 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.088689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.194528
Printed all double excitations greater than 0.046465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4403 %
Double Excitation Contribution : 99.5597 %
||T1||/||T2|| : 0.0665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | -0.044224 |
| 4 1 | 2 2 | 8 | | 0.048026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.997407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.013270
Printed all double excitations greater than 0.199559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1203 %
Double Excitation Contribution : 5.8797 %
||T1||/||T2|| : 4.0009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 8 | | -0.963474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.073032 |
| 3 2 1 1 | 4 2 2 2 | 19 17 | 1043 | 0.056686 |
| 3 2 1 1 | 2 4 2 2 | 17 19 | 1169 | 0.056686 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.050197 |
| 4 1 1 1 | 1 16 1 1 | 1 16 | 4727 | 0.052560 |
| 4 1 1 1 | 4 16 1 1 | 4 16 | 4730 | -0.069590 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.090383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194031
Printed all double excitations greater than 0.048496
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2786535248 7.5825481235
2 0.5767693791 15.6946931760
3 0.6318948311 17.1947330290
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.553960409343645
@@ 4 2 -104.255844554965122
@@ 4 3 -104.200719103008737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3076 %
Double Excitation Contribution (+/-): 0.0390 % / 0.6534 %
||T1||/||T2|| : 11.9762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.990166 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.033356 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.035100 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.035123 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.036872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0128 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9871 %
||T1||/||T2|| : 0.0113
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 | 28 | | 0.007957 |
| 3 2 | 1 1 | 13 | | -0.007943 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.999935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002261
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.0403 % / 0.8231 %
||T1||/||T2|| : 10.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 8 | | 0.983837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.031193 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.031227 |
| 4 1 1 1 | 1 16 1 1 | 1 16 | (-) 4727 | 0.026734 |
| 4 1 1 1 | 2 16 1 1 | 2 16 | (-) 4728 | -0.022189 |
| 4 1 1 1 | 4 16 1 1 | 4 16 | (-) 4730 | -0.024561 |
| 4 1 1 1 | 6 16 1 1 | 6 16 | (-) 4732 | 0.019432 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.027058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -104.8326139340952068
Iter. 1: Coupled cluster CCSD energy : -104.8415910289294004
Iter. 2: Coupled cluster CCSD energy : -104.8459226689587069
Iter. 3: Coupled cluster CCSD energy : -104.8458019665494447
Iter. 4: Coupled cluster CCSD energy : -104.8457383693477425
Iter. 5: Coupled cluster CCSD energy : -104.8457189967461716
Iter. 6: Coupled cluster CCSD energy : -104.8457223043404980
Iter. 7: Coupled cluster CCSD energy : -104.8457155424170821
Iter. 8: Coupled cluster CCSD energy : -104.8457138331110059
Iter. 9: Coupled cluster CCSD energy : -104.8457140430054721
Iter. 10: Coupled cluster CCSD energy : -104.8457134645559421
Iter. 11: Coupled cluster CCSD energy : -104.8457133572582478
Iter. 12: Coupled cluster CCSD energy : -104.8457132492678170
Iter. 13: Coupled cluster CCSD energy : -104.8457132550153403
CCSD energy converged to within 0.10D-07 is -104.845713255015
Final 2-norm of the CC vector function: 4.93624018D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6061502700
Total RSTAR energy: -104.8326139341
Total CCSD energy: -104.8457132550
+--------------------------------------------+
! 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: 8890
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 0.1372982563 3.7360756025
2 0.1771425250 4.8202933083
3 0.2012311612 5.4757784413
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.708414998752758
@@ 1 2 -104.668570729993405
@@ 1 3 -104.644482093857164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0002 %
Double Excitation Contribution : 9.9998 %
||T1||/||T2|| : 3.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.902113 |
| 1 1 | 3 2 | 31 | | -0.288652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.128567 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.134204 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.089045 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.139275 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.133289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.189737
Printed all double excitations greater than 0.063245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5399 %
Double Excitation Contribution : 7.4601 %
||T1||/||T2|| : 3.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | -0.543899 |
| 1 1 | 3 2 | 31 | | 0.297006 |
| 1 1 | 4 2 | 32 | | -0.657271 |
| 1 1 | 7 2 | 35 | | -0.281147 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.077411 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.087410 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.060866 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.084965 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | -0.055076 |
| 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.068139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7206 %
Double Excitation Contribution : 10.2794 %
||T1||/||T2|| : 2.9544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.771558 |
| 1 1 | 4 2 | 32 | | -0.486177 |
| 1 1 | 7 2 | 35 | | -0.236224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.087276 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.144048 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.125136 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.168415 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.074861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.189442
Printed all double excitations greater than 0.064123
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.0995923664 2.7100461476
2 0.1216180382 3.3093951637
3 0.2003603418 5.4520822423
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.746120888576286
@@ 1 2 -104.724095216838762
@@ 1 3 -104.645352913173383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4688 %
Double Excitation Contribution (+/-): 0.0782 % / 0.4530 %
||T1||/||T2|| : 13.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.523472 |
| 1 1 | 2 2 | 30 | | -0.477946 |
| 1 1 | 4 2 | 32 | | -0.588809 |
| 1 1 | 6 2 | 34 | | 0.270690 |
| 1 1 | 7 2 | 35 | | -0.249728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.021208 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.017979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2660 %
Double Excitation Contribution (+/-): 0.0565 % / 1.6775 %
||T1||/||T2|| : 7.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.755986 |
| 1 1 | 2 2 | 30 | | 0.203904 |
| 1 1 | 3 2 | 31 | | -0.481492 |
| 1 1 | 4 2 | 32 | | 0.264304 |
| 1 1 | 7 2 | 35 | | 0.212971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.061917 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.071165 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.050160 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.036117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7290 %
Double Excitation Contribution (+/-): 0.0371 % / 2.2339 %
||T1||/||T2|| : 6.5599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.780684 |
| 1 1 | 4 2 | 32 | | -0.517816 |
| 1 1 | 7 2 | 35 | | -0.243257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.055217 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.099019 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.060989 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.034258 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.030308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030140
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.1454230654 3.9571629048
2 0.2372140030 6.4549213752
3 0.2757877846 7.5045673679
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.700290189646012
@@ 2 2 -104.608499252032445
@@ 2 3 -104.569925470387872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0372 %
Double Excitation Contribution : 11.9628 %
||T1||/||T2|| : 2.7128
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 | | 0.866654 |
| 2 1 | 2 2 | 17 | | -0.357149 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.119755 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.147821 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.174502 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.135814 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.084450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.187656
Printed all double excitations greater than 0.069175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1157 %
Double Excitation Contribution : 10.8843 %
||T1||/||T2|| : 2.8614
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 | | 0.363240 |
| 2 1 | 2 2 | 17 | | 0.863097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.119972 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.075865 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.074050 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.110316 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.119523 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.177680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.188802
Printed all double excitations greater than 0.065983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7066 %
Double Excitation Contribution : 12.2934 %
||T1||/||T2|| : 2.6710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.933288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.074406 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.140862 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.159295 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.146542 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.071276 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.085228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187304
Printed all double excitations greater than 0.070124
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.1266653568 3.4467396902
2 0.2200185093 5.9870081889
3 0.2629925092 7.1563902113
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.719047898206853
@@ 2 2 -104.625694745751389
@@ 2 3 -104.582720745849130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3108 %
Double Excitation Contribution (+/-): 0.0286 % / 1.6606 %
||T1||/||T2|| : 7.6289
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 | | 0.818688 |
| 2 1 | 2 2 | 17 | | -0.526242 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046400 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.054284 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.058483 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.054766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5384 %
Double Excitation Contribution (+/-): 0.0214 % / 2.4402 %
||T1||/||T2|| : 6.2948
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 | | 0.524551 |
| 2 1 | 2 2 | 17 | | 0.762569 |
| 2 1 | 3 2 | 18 | | -0.258751 |
| 2 1 | 4 2 | 19 | | 0.223294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042340 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.037952 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.052277 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071741 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.056740 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.044334 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.050777 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.039796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.031379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8549 %
Double Excitation Contribution (+/-): 0.0332 % / 2.1119 %
||T1||/||T2|| : 6.7541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.301309 |
| 2 1 | 3 2 | 18 | | 0.931334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.058775 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.060315 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.070981 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029292
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.1454230654 3.9571629048
2 0.2372140030 6.4549213751
3 0.2757877846 7.5045673679
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.700290189646012
@@ 3 2 -104.608499252032473
@@ 3 3 -104.569925470387872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0372 %
Double Excitation Contribution : 11.9628 %
||T1||/||T2|| : 2.7128
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 | | 0.866654 |
| 3 1 | 2 2 | 17 | | -0.357149 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.119755 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.147821 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.174502 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.135814 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.084450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.187656
Printed all double excitations greater than 0.069175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1157 %
Double Excitation Contribution : 10.8843 %
||T1||/||T2|| : 2.8614
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 | | 0.363240 |
| 3 1 | 2 2 | 17 | | 0.863097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.119972 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.075865 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.074050 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.110316 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.119523 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.177680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.188802
Printed all double excitations greater than 0.065983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7066 %
Double Excitation Contribution : 12.2934 %
||T1||/||T2|| : 2.6710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.933288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.074406 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.140862 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.159295 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.146542 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.071276 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.085228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187304
Printed all double excitations greater than 0.070124
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.1266653568 3.4467396902
2 0.2200185093 5.9870081889
3 0.2629925092 7.1563902113
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.719047898206867
@@ 3 2 -104.625694745751403
@@ 3 3 -104.582720745849144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3108 %
Double Excitation Contribution (+/-): 0.0286 % / 1.6606 %
||T1||/||T2|| : 7.6289
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 | | 0.818688 |
| 3 1 | 2 2 | 17 | | -0.526242 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046400 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.054284 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.058483 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.054766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5384 %
Double Excitation Contribution (+/-): 0.0214 % / 2.4402 %
||T1||/||T2|| : 6.2948
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 | | 0.524551 |
| 3 1 | 2 2 | 17 | | 0.762569 |
| 3 1 | 3 2 | 18 | | -0.258751 |
| 3 1 | 4 2 | 19 | | 0.223294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042340 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.037952 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.052277 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071741 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.056740 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.044334 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.050777 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.039796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.031379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8549 %
Double Excitation Contribution (+/-): 0.0332 % / 2.1119 %
||T1||/||T2|| : 6.7541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.301309 |
| 3 1 | 3 2 | 18 | | 0.931334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.058775 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.060315 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.070981 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029292
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.2725356595 7.4160725426
2 0.4238280774 11.5329486528
3 0.5275022799 14.3540672087
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.573177595475855
@@ 4 2 -104.421885177627985
@@ 4 3 -104.318210975164106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3432 %
Double Excitation Contribution : 12.6568 %
||T1||/||T2|| : 2.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.930179 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.075375 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.075375 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.096660 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.165471 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.127602 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.114203 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.136184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.186915
Printed all double excitations greater than 0.071153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0780 %
Double Excitation Contribution : 98.9220 %
||T1||/||T2|| : 0.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.069815 |
| 4 1 | 2 2 | 8 | | 0.046707 |
| 4 1 | 3 2 | 9 | | 0.059697 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.430656 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.408591 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.408589 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.328448 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.308376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8561
Printed all single excitations greater than 0.020765
Printed all double excitations greater than 0.198919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6021 %
Double Excitation Contribution : 97.3979 %
||T1||/||T2|| : 0.1635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | -0.078858 |
| 4 1 | 2 2 | 8 | | 0.123991 |
| 4 1 | 3 2 | 9 | | 0.065879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.483828 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.312249 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.238909 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.375893 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.333408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8167
Printed all single excitations greater than 0.032262
Printed all double excitations greater than 0.197381
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.2717885854 7.3957436206
2 0.4178132705 11.3692774307
3 0.5076289630 13.8132867470
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.573924669636014
@@ 4 2 -104.427899984549256
@@ 4 3 -104.338084292064423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7126 %
Double Excitation Contribution (+/-): 0.0282 % / 2.2592 %
||T1||/||T2|| : 6.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.982664 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.079606 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.065466 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.058123 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.068854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0417 %
Double Excitation Contribution (+/-): 0.1158 % / 99.8424 %
||T1||/||T2|| : 0.0204
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 | 28 | | -0.010677 |
| 2 3 | 2 1 | 29 | | 0.008933 |
| 3 2 | 1 1 | 13 | | 0.010677 |
| 3 2 | 2 1 | 14 | | -0.008933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.463264 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.443921 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.443921 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.370489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8639
Printed all single excitations greater than 0.004086
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3813 %
Double Excitation Contribution (+/-): 0.1086 % / 96.5101 %
||T1||/||T2|| : 0.1871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.139540 |
| 4 1 | 2 2 | 8 | | -0.102747 |
| 4 1 | 3 2 | 9 | | 0.057325 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.338048 |
| 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | -0.336125 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.241980 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.338048 |
| 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.336126 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.241980 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.367890 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.271480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.036776
Printed all double excitations greater than 0.196590
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -104.8457132550153403
Iter. 1: Coupled cluster CC3 energy : -104.8513383230523459
Iter. 2: Coupled cluster CC3 energy : -104.8513469307642367
Iter. 3: Coupled cluster CC3 energy : -104.8517662323478419
Iter. 4: Coupled cluster CC3 energy : -104.8517426389673659
Iter. 5: Coupled cluster CC3 energy : -104.8517272290398239
Iter. 6: Coupled cluster CC3 energy : -104.8517265399026570
Iter. 7: Coupled cluster CC3 energy : -104.8517261903986508
Iter. 8: Coupled cluster CC3 energy : -104.8517252689389352
Iter. 9: Coupled cluster CC3 energy : -104.8517253906155275
Iter. 10: Coupled cluster CC3 energy : -104.8517250704303336
Iter. 11: Coupled cluster CC3 energy : -104.8517250199138147
Iter. 12: Coupled cluster CC3 energy : -104.8517249936089542
Iter. 13: Coupled cluster CC3 energy : -104.8517249826283688
Iter. 14: Coupled cluster CC3 energy : -104.8517249803875444
CC3 energy converged to within 0.10D-07 is -104.851724980388
Final 2-norm of the CC vector function: 4.62389830D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6061502700
Total RSTAR energy: -104.8457132550
Total CC3 energy: -104.8517249804
+--------------------------------------------+
! 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: 8890
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= 0.201231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1321984546 3.5973029403
2 0.1752708730 4.7693630649
3 0.1952162543 5.3121044995
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.719526525779798
@@ 1 2 -104.676454107427617
@@ 1 3 -104.656508726096845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3809 %
Double Excitation Contribution : 12.6191 %
||T1||/||T2|| : 2.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.889986 |
| 1 1 | 3 2 | 31 | | -0.280195 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.140296 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.150060 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.092708 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.168400 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.147861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.186955
Printed all double excitations greater than 0.071047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7291 %
Double Excitation Contribution : 9.2709 %
||T1||/||T2|| : 3.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | -0.600932 |
| 1 1 | 3 2 | 31 | | 0.295003 |
| 1 1 | 4 2 | 32 | | -0.615096 |
| 1 1 | 7 2 | 35 | | -0.253863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.082579 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.087960 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.080233 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.111110 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | -0.062439 |
| 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.074413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190504
Printed all double excitations greater than 0.060896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5320 %
Double Excitation Contribution : 13.4680 %
||T1||/||T2|| : 2.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.674328 |
| 1 1 | 4 2 | 32 | | -0.564932 |
| 1 1 | 7 2 | 35 | | -0.270688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.085822 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.149483 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.144194 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.182269 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.105798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.186045
Printed all double excitations greater than 0.073398
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= 0.195216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132207 3.597523
2 0.175278 4.769549
3 0.195226 5.312362
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.656499251190624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3810 %
Double Excitation Contribution : 12.6190 %
||T1||/||T2|| : 2.6315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.889984 |
| 1 1 | 3 2 | 31 | | -0.280203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.140296 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.150060 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.092710 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.168397 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.147861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.186956
Printed all double excitations greater than 0.071046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7289 %
Double Excitation Contribution : 9.2711 %
||T1||/||T2|| : 3.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | -0.600881 |
| 1 1 | 3 2 | 31 | | 0.294987 |
| 1 1 | 4 2 | 32 | | -0.615137 |
| 1 1 | 7 2 | 35 | | -0.253882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.082585 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.087979 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.080221 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.111099 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | -0.062443 |
| 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.074418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190503
Printed all double excitations greater than 0.060897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5315 %
Double Excitation Contribution : 13.4685 %
||T1||/||T2|| : 2.5347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.674418 |
| 1 1 | 4 2 | 32 | | -0.564848 |
| 1 1 | 7 2 | 35 | | -0.270653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.085830 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.149495 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.144211 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.182278 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.105799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.186045
Printed all double excitations greater than 0.073399
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= 0.175278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132243 3.598508
2 0.175303 4.770250
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.676421496284078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3952 %
Double Excitation Contribution : 12.6048 %
||T1||/||T2|| : 2.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.890053 |
| 1 1 | 3 2 | 31 | | -0.280241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.140190 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.149983 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.092624 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.168308 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.147797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.186971
Printed all double excitations greater than 0.071006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7358 %
Double Excitation Contribution : 9.2642 %
||T1||/||T2|| : 3.1296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | -0.600884 |
| 1 1 | 3 2 | 31 | | 0.294936 |
| 1 1 | 4 2 | 32 | | -0.615172 |
| 1 1 | 7 2 | 35 | | -0.253907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.082587 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.087983 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.080193 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.111069 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | -0.062413 |
| 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.074389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190511
Printed all double excitations greater than 0.060874
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132314 3.600443
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.719411114230596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4280 %
Double Excitation Contribution : 12.5720 %
||T1||/||T2|| : 2.6371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.890239 |
| 1 1 | 3 2 | 31 | | -0.280239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.140009 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.149844 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.092453 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.167993 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.147663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.187006
Printed all double excitations greater than 0.070914
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.200360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1005221110 2.7353457828
2 0.1184338270 3.2227483698
3 0.1954956982 5.3197085554
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.751202869432106
@@ 1 2 -104.733291153394646
@@ 1 3 -104.656229282176568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3981 %
Double Excitation Contribution (+/-): 0.0846 % / 0.5173 %
||T1||/||T2|| : 12.8509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.523173 |
| 1 1 | 2 2 | 30 | | -0.483553 |
| 1 1 | 4 2 | 32 | | -0.585608 |
| 1 1 | 6 2 | 34 | | 0.269275 |
| 1 1 | 7 2 | 35 | | -0.248029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022892 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6639 %
Double Excitation Contribution (+/-): 0.0640 % / 2.2721 %
||T1||/||T2|| : 6.4657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.718140 |
| 1 1 | 2 2 | 30 | | 0.248665 |
| 1 1 | 3 2 | 31 | | -0.474909 |
| 1 1 | 4 2 | 32 | | 0.303919 |
| 1 1 | 7 2 | 35 | | 0.229003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.070607 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.084487 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.056001 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.043857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9228 %
Double Excitation Contribution (+/-): 0.0401 % / 3.0371 %
||T1||/||T2|| : 5.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.771181 |
| 1 1 | 4 2 | 32 | | -0.521751 |
| 1 1 | 7 2 | 35 | | -0.244379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.060109 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.118646 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.068280 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.048967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035084
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= 0.195496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100523 2.735381
2 0.118437 3.222823
3 0.195500 5.319815
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.656225387729904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3981 %
Double Excitation Contribution (+/-): 0.0846 % / 0.5173 %
||T1||/||T2|| : 12.8508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.523204 |
| 1 1 | 2 2 | 30 | | -0.483543 |
| 1 1 | 4 2 | 32 | | -0.585595 |
| 1 1 | 6 2 | 34 | | 0.269269 |
| 1 1 | 7 2 | 35 | | -0.248019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022894 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6639 %
Double Excitation Contribution (+/-): 0.0640 % / 2.2721 %
||T1||/||T2|| : 6.4657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.718172 |
| 1 1 | 2 2 | 30 | | 0.248634 |
| 1 1 | 3 2 | 31 | | -0.474910 |
| 1 1 | 4 2 | 32 | | 0.303885 |
| 1 1 | 7 2 | 35 | | 0.228989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.070608 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.084488 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.056002 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.043856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9228 %
Double Excitation Contribution (+/-): 0.0401 % / 3.0371 %
||T1||/||T2|| : 5.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.771181 |
| 1 1 | 4 2 | 32 | | -0.521751 |
| 1 1 | 7 2 | 35 | | -0.244379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.060109 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.118646 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.068280 |
| 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.048967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035084
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= 0.118437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100559 2.736341
2 0.118540 3.225641
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= 0.118540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100559 2.736340
2 0.118540 3.225640
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.733184892951002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.0845 % / 0.5165 %
||T1||/||T2|| : 12.8607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.523717 |
| 1 1 | 2 2 | 30 | | -0.483381 |
| 1 1 | 4 2 | 32 | | -0.585401 |
| 1 1 | 6 2 | 34 | | 0.269167 |
| 1 1 | 7 2 | 35 | | -0.247840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022911 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6758 %
Double Excitation Contribution (+/-): 0.0638 % / 2.2603 %
||T1||/||T2|| : 6.4828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.718946 |
| 1 1 | 2 2 | 30 | | 0.247958 |
| 1 1 | 3 2 | 31 | | -0.474975 |
| 1 1 | 4 2 | 32 | | 0.303091 |
| 1 1 | 7 2 | 35 | | 0.228700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.070462 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.084217 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.055919 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.043711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030490
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100563 2.736466
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.751161696162370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.0845 % / 0.5165 %
||T1||/||T2|| : 12.8607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.523717 |
| 1 1 | 2 2 | 30 | | -0.483381 |
| 1 1 | 4 2 | 32 | | -0.585401 |
| 1 1 | 6 2 | 34 | | 0.269167 |
| 1 1 | 7 2 | 35 | | -0.247840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022911 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015504
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.275788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1391096258 3.7853654763
2 0.2314853459 6.2990366865
3 0.2689790901 7.3192933654
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.712615354538457
@@ 2 2 -104.620239634479120
@@ 2 3 -104.582745890277351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8951 %
Double Excitation Contribution : 15.1049 %
||T1||/||T2|| : 2.3707
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 | | 0.849994 |
| 2 1 | 2 2 | 17 | | -0.353022 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.129115 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.162704 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.203623 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.150239 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.079255 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.097528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.184277
Printed all double excitations greater than 0.077730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0908 %
Double Excitation Contribution : 13.9092 %
||T1||/||T2|| : 2.4879
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 | | 0.358557 |
| 2 1 | 2 2 | 17 | | 0.848284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134616 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076679 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.081753 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.080543 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.119936 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.135375 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.207176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.185570
Printed all double excitations greater than 0.074590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7612 %
Double Excitation Contribution : 16.2388 %
||T1||/||T2|| : 2.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.911202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.081712 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.155968 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.190326 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.159283 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.095411 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.084974 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.085859 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.098928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183042
Printed all double excitations greater than 0.080595
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= 0.268979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139122 3.785697
2 0.231496 6.299338
3 0.268993 7.319659
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.582732470461778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8952 %
Double Excitation Contribution : 15.1048 %
||T1||/||T2|| : 2.3707
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 | | 0.849997 |
| 2 1 | 2 2 | 17 | | -0.353015 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.129117 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.162704 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.203623 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.150239 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.079255 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.097526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.184277
Printed all double excitations greater than 0.077730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0909 %
Double Excitation Contribution : 13.9091 %
||T1||/||T2|| : 2.4879
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 | | 0.358550 |
| 2 1 | 2 2 | 17 | | 0.848286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134615 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076677 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.081753 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.080543 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.119939 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.135375 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.207176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.185570
Printed all double excitations greater than 0.074590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7610 %
Double Excitation Contribution : 16.2390 %
||T1||/||T2|| : 2.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.911203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.081711 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.155968 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.190328 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.159284 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.095413 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.084974 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.085852 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.098926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183042
Printed all double excitations greater than 0.080595
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= 0.231496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139195 3.787689
2 0.231564 6.301171
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.620161217955896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9295 %
Double Excitation Contribution : 15.0705 %
||T1||/||T2|| : 2.3739
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 | | 0.850185 |
| 2 1 | 2 2 | 17 | | -0.353049 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.128946 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.162570 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.203344 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.150114 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.079048 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.097396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.184314
Printed all double excitations greater than 0.077641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1222 %
Double Excitation Contribution : 13.8778 %
||T1||/||T2|| : 2.4911
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 | | 0.358593 |
| 2 1 | 2 2 | 17 | | 0.848456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134504 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076469 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.081661 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.080461 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.119789 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.135274 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.206906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.185604
Printed all double excitations greater than 0.074506
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139369 3.792422
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139369 3.792414
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.712356318970677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0026 %
Double Excitation Contribution : 14.9974 %
||T1||/||T2|| : 2.3807
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 | | 0.850589 |
| 2 1 | 2 2 | 17 | | -0.353115 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.128665 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.162289 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.202719 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.149848 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.078530 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.097102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.184394
Printed all double excitations greater than 0.077453
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.262993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1236028748 3.3634053163
2 0.2155883915 5.8664585520
3 0.2592150500 7.0536003194
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.728122105563855
@@ 2 2 -104.636136588897728
@@ 2 3 -104.592509930355789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7568 %
Double Excitation Contribution (+/-): 0.0301 % / 2.2130 %
||T1||/||T2|| : 6.6015
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 | | 0.824181 |
| 2 1 | 2 2 | 17 | | -0.514397 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052244 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.062479 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071848 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8022 %
Double Excitation Contribution (+/-): 0.0228 % / 3.1750 %
||T1||/||T2|| : 5.5020
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 | | 0.492116 |
| 2 1 | 2 2 | 17 | | 0.781831 |
| 2 1 | 3 2 | 18 | | -0.250800 |
| 2 1 | 4 2 | 19 | | 0.223381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047511 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.039984 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.057954 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.086146 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062583 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.041859 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.049527 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.056557 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.047215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1575 %
Double Excitation Contribution (+/-): 0.0356 % / 2.8069 %
||T1||/||T2|| : 5.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.290363 |
| 2 1 | 3 2 | 18 | | 0.932003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.065594 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.069803 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.086926 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.064773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033719
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= 0.259215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123605 3.363460
2 0.215591 5.866524
3 0.259217 7.053655
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.592507933175654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7568 %
Double Excitation Contribution (+/-): 0.0301 % / 2.2130 %
||T1||/||T2|| : 6.6015
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 | | 0.824178 |
| 2 1 | 2 2 | 17 | | -0.514401 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052244 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.062478 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071847 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8022 %
Double Excitation Contribution (+/-): 0.0228 % / 3.1750 %
||T1||/||T2|| : 5.5019
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 | | 0.492125 |
| 2 1 | 2 2 | 17 | | 0.781824 |
| 2 1 | 3 2 | 18 | | -0.250804 |
| 2 1 | 4 2 | 19 | | 0.223380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047511 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.039985 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.057955 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.086147 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062583 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.041860 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.049527 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.056557 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.047215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1575 %
Double Excitation Contribution (+/-): 0.0356 % / 2.8069 %
||T1||/||T2|| : 5.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 17 | | 0.290363 |
| 2 1 | 3 2 | 18 | | 0.932003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.065594 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.069803 |
| 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.086926 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.064773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033719
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= 0.215591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123652 3.364747
2 0.215647 5.868056
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.636077870160506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7616 %
Double Excitation Contribution (+/-): 0.0301 % / 2.2083 %
||T1||/||T2|| : 6.6087
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 | | 0.824124 |
| 2 1 | 2 2 | 17 | | -0.514516 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052165 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.062409 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071757 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197749
Printed all double excitations greater than 0.029922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8077 %
Double Excitation Contribution (+/-): 0.0227 % / 3.1696 %
||T1||/||T2|| : 5.5068
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 | | 0.492414 |
| 2 1 | 2 2 | 17 | | 0.781697 |
| 2 1 | 3 2 | 18 | | -0.250777 |
| 2 1 | 4 2 | 19 | | 0.223342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047479 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.039929 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.057921 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.086056 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062556 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.041809 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.049473 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.056499 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.047179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035734
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123762 3.367730
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123762 3.367728
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 -104.727963249780572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7764 %
Double Excitation Contribution (+/-): 0.0301 % / 2.1936 %
||T1||/||T2|| : 6.6311
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 | | 0.824125 |
| 2 1 | 2 2 | 17 | | -0.514628 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.051986 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.062247 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071442 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029824
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.275788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1391096258 3.7853654763
2 0.2314853459 6.2990366865
3 0.2689790901 7.3192933654
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.712615354538457
@@ 3 2 -104.620239634479134
@@ 3 3 -104.582745890277351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8951 %
Double Excitation Contribution : 15.1049 %
||T1||/||T2|| : 2.3707
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 | | 0.849994 |
| 3 1 | 2 2 | 17 | | -0.353022 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.129115 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.162704 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.203623 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.150239 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.079255 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.097528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.184277
Printed all double excitations greater than 0.077730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0908 %
Double Excitation Contribution : 13.9092 %
||T1||/||T2|| : 2.4879
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 | | 0.358557 |
| 3 1 | 2 2 | 17 | | 0.848284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134616 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076679 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.081753 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.080543 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.119936 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.135375 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.207176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.185570
Printed all double excitations greater than 0.074590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7612 %
Double Excitation Contribution : 16.2388 %
||T1||/||T2|| : 2.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.911202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.081712 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.155968 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.190326 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.159283 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.095411 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.084974 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.085859 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.098928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183042
Printed all double excitations greater than 0.080595
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= 0.268979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139122 3.785697
2 0.231496 6.299338
3 0.268993 7.319659
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.582732470461764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8952 %
Double Excitation Contribution : 15.1048 %
||T1||/||T2|| : 2.3707
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 | | 0.849997 |
| 3 1 | 2 2 | 17 | | -0.353015 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.129117 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.162704 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.203623 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.150239 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.079255 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.097526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.184277
Printed all double excitations greater than 0.077730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0909 %
Double Excitation Contribution : 13.9091 %
||T1||/||T2|| : 2.4879
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 | | 0.358550 |
| 3 1 | 2 2 | 17 | | 0.848286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134615 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076677 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.081753 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.080543 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.119939 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.135375 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.207176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.185570
Printed all double excitations greater than 0.074590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7610 %
Double Excitation Contribution : 16.2390 %
||T1||/||T2|| : 2.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.911203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.081711 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.155968 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.190328 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.159284 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.095413 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.084974 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.085852 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.098926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183042
Printed all double excitations greater than 0.080595
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= 0.231496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139195 3.787689
2 0.231564 6.301171
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.620161217955925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9295 %
Double Excitation Contribution : 15.0705 %
||T1||/||T2|| : 2.3739
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 | | 0.850185 |
| 3 1 | 2 2 | 17 | | -0.353049 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.128946 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.162570 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.203344 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.150114 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.079048 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.097396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.184314
Printed all double excitations greater than 0.077641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1222 %
Double Excitation Contribution : 13.8778 %
||T1||/||T2|| : 2.4911
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 | | 0.358593 |
| 3 1 | 2 2 | 17 | | 0.848456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134504 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076469 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.081661 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.080461 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.119789 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.135274 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.206906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.185604
Printed all double excitations greater than 0.074506
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139369 3.792422
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139369 3.792414
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.712356318970677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0026 %
Double Excitation Contribution : 14.9974 %
||T1||/||T2|| : 2.3807
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 | | 0.850589 |
| 3 1 | 2 2 | 17 | | -0.353115 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.128665 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.162289 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.202719 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.149848 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.078530 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.097102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.184394
Printed all double excitations greater than 0.077453
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.262993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1236028748 3.3634053163
2 0.2155883915 5.8664585520
3 0.2592150500 7.0536003194
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.728122105563855
@@ 3 2 -104.636136588897742
@@ 3 3 -104.592509930355789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7568 %
Double Excitation Contribution (+/-): 0.0301 % / 2.2130 %
||T1||/||T2|| : 6.6015
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 | | 0.824181 |
| 3 1 | 2 2 | 17 | | -0.514397 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052244 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.062479 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071848 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8022 %
Double Excitation Contribution (+/-): 0.0228 % / 3.1750 %
||T1||/||T2|| : 5.5020
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 | | 0.492116 |
| 3 1 | 2 2 | 17 | | 0.781831 |
| 3 1 | 3 2 | 18 | | -0.250800 |
| 3 1 | 4 2 | 19 | | 0.223381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047511 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.039984 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.057954 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.086146 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062583 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.041859 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.049527 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.056557 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.047215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1575 %
Double Excitation Contribution (+/-): 0.0356 % / 2.8069 %
||T1||/||T2|| : 5.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.290363 |
| 3 1 | 3 2 | 18 | | 0.932003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.065594 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.069803 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.086926 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.064773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033719
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= 0.259215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123605 3.363460
2 0.215591 5.866524
3 0.259217 7.053655
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.592507933175639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7568 %
Double Excitation Contribution (+/-): 0.0301 % / 2.2130 %
||T1||/||T2|| : 6.6015
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 | | 0.824178 |
| 3 1 | 2 2 | 17 | | -0.514401 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052244 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.062478 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071847 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8022 %
Double Excitation Contribution (+/-): 0.0228 % / 3.1750 %
||T1||/||T2|| : 5.5019
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 | | 0.492125 |
| 3 1 | 2 2 | 17 | | 0.781824 |
| 3 1 | 3 2 | 18 | | -0.250804 |
| 3 1 | 4 2 | 19 | | 0.223380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047511 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.039985 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.057955 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.086147 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062583 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.041860 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.049527 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.056557 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.047215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1575 %
Double Excitation Contribution (+/-): 0.0356 % / 2.8069 %
||T1||/||T2|| : 5.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 17 | | 0.290363 |
| 3 1 | 3 2 | 18 | | 0.932003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.065594 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.069803 |
| 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.086926 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.064773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033719
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= 0.215591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123652 3.364747
2 0.215647 5.868056
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.636077870160520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7616 %
Double Excitation Contribution (+/-): 0.0301 % / 2.2083 %
||T1||/||T2|| : 6.6087
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 | | 0.824124 |
| 3 1 | 2 2 | 17 | | -0.514516 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052165 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.062409 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071757 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197749
Printed all double excitations greater than 0.029922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8077 %
Double Excitation Contribution (+/-): 0.0227 % / 3.1696 %
||T1||/||T2|| : 5.5068
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 | | 0.492414 |
| 3 1 | 2 2 | 17 | | 0.781697 |
| 3 1 | 3 2 | 18 | | -0.250777 |
| 3 1 | 4 2 | 19 | | 0.223342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047479 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.039929 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.057921 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.086056 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062556 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.041809 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.049473 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.056499 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.047179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035734
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123762 3.367730
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123762 3.367728
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 -104.727963249780572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7764 %
Double Excitation Contribution (+/-): 0.0301 % / 2.1936 %
||T1||/||T2|| : 6.6311
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 | | 0.824125 |
| 3 1 | 2 2 | 17 | | -0.514628 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.051986 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.062247 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071442 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029824
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.527502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666471589 7.2558382893
2 0.3967058381 10.7949149794
3 0.4954343138 13.4814534650
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.585077821489648
@@ 4 2 -104.455019142268739
@@ 4 3 -104.356290666537561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4700 %
Double Excitation Contribution : 15.5300 %
||T1||/||T2|| : 2.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.914706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.082281 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.082281 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.103345 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.191947 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.141517 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.124138 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.150925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.183815
Printed all double excitations greater than 0.078816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5074 %
Double Excitation Contribution : 99.4926 %
||T1||/||T2|| : 0.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.018674 |
| 4 1 | 2 2 | 8 | | 0.044983 |
| 4 1 | 3 2 | 9 | | 0.050809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.428863 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.408889 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.408889 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.334897 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.326331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8613
Printed all single excitations greater than 0.014246
Printed all double excitations greater than 0.199492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2205 %
Double Excitation Contribution : 95.7795 %
||T1||/||T2|| : 0.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | -0.181147 |
| 4 1 | 2 2 | 8 | | 0.090536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.446723 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.210224 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.282121 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.410295 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.406411 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.219249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8637
Printed all single excitations greater than 0.041087
Printed all double excitations greater than 0.195734
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= 0.495434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266711 7.257577
2 0.396999 10.802883
3 0.495758 13.490270
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= 0.495758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266710 7.257561
2 0.396996 10.802803
3 0.495755 13.490183
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.355969863024043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4927 %
Double Excitation Contribution : 15.5073 %
||T1||/||T2|| : 2.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.914829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.082173 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.082173 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.103270 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.191785 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.141446 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.124071 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.150840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.183840
Printed all double excitations greater than 0.078759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5099 %
Double Excitation Contribution : 99.4901 %
||T1||/||T2|| : 0.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.018921 |
| 4 1 | 2 2 | 8 | | 0.045078 |
| 4 1 | 3 2 | 9 | | 0.050878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.428595 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.408806 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.408806 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.334899 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.326391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8612
Printed all single excitations greater than 0.014282
Printed all double excitations greater than 0.199489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2095 %
Double Excitation Contribution : 95.7905 %
||T1||/||T2|| : 0.2096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | -0.180775 |
| 4 1 | 2 2 | 8 | | 0.090653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.446678 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.210213 |
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.281995 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.410373 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.406375 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.218829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8635
Printed all single excitations greater than 0.041034
Printed all double excitations greater than 0.195745
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= 0.396996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266897 7.262645
2 0.397855 10.826194
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= 0.397855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266896 7.262606
2 0.397848 10.825998
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.453876864811775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5741 %
Double Excitation Contribution : 15.4259 %
||T1||/||T2|| : 2.3415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.915277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.081870 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.081870 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.102941 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.191259 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.141195 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.123656 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.150543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183928
Printed all double excitations greater than 0.078552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5184 %
Double Excitation Contribution : 99.4816 %
||T1||/||T2|| : 0.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.019760 |
| 4 1 | 2 2 | 8 | | 0.045304 |
| 4 1 | 3 2 | 9 | | 0.051180 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.427935 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.408540 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.408539 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.334938 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.326424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8607
Printed all single excitations greater than 0.014401
Printed all double excitations greater than 0.199481
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267131 7.269015
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267131 7.269005
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.584593968111690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6712 %
Double Excitation Contribution : 15.3288 %
||T1||/||T2|| : 2.3502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.915805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.081461 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.081461 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.102595 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.190576 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.140866 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.123302 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.150228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.184034
Printed all double excitations greater than 0.078304
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.507629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2672079712 7.2710987672
2 0.3937352749 10.7140818435
3 0.4729801108 12.8704435191
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.584517009227881
@@ 4 2 -104.457989705445570
@@ 4 3 -104.378744869570525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9442 %
Double Excitation Contribution (+/-): 0.0301 % / 3.0257 %
||T1||/||T2|| : 5.6325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.978993 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.096624 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.074434 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.039368 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.065088 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.078804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution (+/-): 0.1109 % / 99.8616 %
||T1||/||T2|| : 0.0166
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 | 28 | | -0.008527 |
| 2 3 | 2 1 | 29 | | 0.007380 |
| 3 2 | 1 1 | 13 | | 0.008527 |
| 3 2 | 2 1 | 14 | | -0.007380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.473010 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.450838 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.450838 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.375378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8783
Printed all single excitations greater than 0.003312
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7567 %
Double Excitation Contribution (+/-): 0.2060 % / 73.0373 %
||T1||/||T2|| : 0.6044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.480633 |
| 4 1 | 2 2 | 8 | | -0.188740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.222853 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.554953 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.207281 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.413389 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.224801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.103454
Printed all double excitations greater than 0.171165
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= 0.472980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267247 7.272172
2 0.394040 10.722373
3 0.473312 12.879468
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= 0.473312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267247 7.272162
2 0.394037 10.722295
3 0.473309 12.879385
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.378416273806081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9487 %
Double Excitation Contribution (+/-): 0.0301 % / 3.0212 %
||T1||/||T2|| : 5.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.979012 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.096502 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.074382 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.039285 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.065078 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.078746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution (+/-): 0.1112 % / 99.8611 %
||T1||/||T2|| : 0.0166
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 | 28 | | -0.008569 |
| 2 3 | 2 1 | 29 | | 0.007412 |
| 3 2 | 1 1 | 13 | | 0.008569 |
| 3 2 | 2 1 | 14 | | -0.007412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.472786 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.450759 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.450759 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.375329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8781
Printed all single excitations greater than 0.003327
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6724 %
Double Excitation Contribution (+/-): 0.2056 % / 73.1220 %
||T1||/||T2|| : 0.6031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.479610 |
| 4 1 | 2 2 | 8 | | -0.189104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.222785 |
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.555326 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.207615 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.413477 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.225159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.103291
Printed all double excitations greater than 0.171263
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= 0.394037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267375 7.275650
2 0.394704 10.740447
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= 0.394704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267375 7.275639
2 0.394699 10.740299
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.457026248261712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9666 %
Double Excitation Contribution (+/-): 0.0300 % / 3.0035 %
||T1||/||T2|| : 5.6538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.979105 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.096210 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.074225 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.039079 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.064800 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.078555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution (+/-): 0.1116 % / 99.8603 %
||T1||/||T2|| : 0.0168
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 | 28 | | -0.008643 |
| 2 3 | 2 1 | 29 | | 0.007461 |
| 3 2 | 1 1 | 13 | | 0.008643 |
| 3 2 | 2 1 | 14 | | -0.007461 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.472120 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.450499 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.450499 |
| 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.375396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8775
Printed all single excitations greater than 0.003353
Printed all double excitations greater than 0.199972
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267560 7.280686
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267560 7.280683
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.584164791661649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9919 %
Double Excitation Contribution (+/-): 0.0299 % / 2.9782 %
||T1||/||T2|| : 5.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.979230 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.095714 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.073982 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.038742 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.064501 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.078276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034688
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.6061502700
Total MP2 energy: -104.8276035445
Total CC2 energy: -104.8326139341
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1418966 | 3.86120 | 31142.696 | 94.73 |
| ^1A1 | 2 | 0.1789645 | 4.86987 | 39278.166 | 96.56 |
| ^1A1 | 3 | 0.2092485 | 5.69394 | 45924.745 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0971373 | 2.64324 | 21319.179 | 99.66 |
| ^3A1 | 2 | 0.1248405 | 3.39708 | 27399.317 | 99.33 |
| ^3A1 | 3 | 0.2052378 | 5.58480 | 45044.488 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1526769 | 4.15455 | 33508.700 | 94.38 |
| ^1B1 | 2 | 0.2432099 | 6.61808 | 53378.406 | 94.90 |
| ^1B1 | 3 | 0.2842492 | 7.73481 | 62385.494 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1296956 | 3.52920 | 28464.889 | 99.37 |
| ^3B1 | 2 | 0.2245122 | 6.10929 | 49274.732 | 98.93 |
| ^3B1 | 3 | 0.2686931 | 7.31151 | 58971.312 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1526769 | 4.15455 | 33508.700 | 94.38 |
| ^1B2 | 2 | 0.2432099 | 6.61808 | 53378.406 | 94.90 |
| ^1B2 | 3 | 0.2842492 | 7.73481 | 62385.494 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1296956 | 3.52920 | 28464.889 | 99.37 |
| ^3B2 | 2 | 0.2245122 | 6.10929 | 49274.732 | 98.93 |
| ^3B2 | 3 | 0.2686931 | 7.31151 | 58971.312 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2825207 | 7.68778 | 62006.129 | 94.60 |
| ^1A2 | 2 | 0.5773750 | 15.71117 | 126719.174 | 0.44 |
| ^1A2 | 3 | 0.6362490 | 17.31322 | 139640.520 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2786535 | 7.58255 | 61157.379 | 99.31 |
| ^3A2 | 2 | 0.5767694 | 15.69469 | 126586.246 | 0.01 |
| ^3A2 | 3 | 0.6318948 | 17.19473 | 138684.884 | 99.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.6907173687
2 ^1A1 -104.6536494410
3 ^1A1 -104.6233653979
1 ^3A1 -104.7354766071
2 ^3A1 -104.7077734605
3 ^3A1 -104.6273761439
1 ^1B1 -104.6799370601
2 ^1B1 -104.5894040170
3 ^1B1 -104.5483647056
1 ^3B1 -104.7029183575
2 ^3B1 -104.6081017324
3 ^3B1 -104.5639208637
1 ^1B2 -104.6799370601
2 ^1B2 -104.5894040170
3 ^1B2 -104.5483647056
1 ^3B2 -104.7029183575
2 ^3B2 -104.6081017324
3 ^3B2 -104.5639208637
1 ^1A2 -104.5500932202
2 ^1A2 -104.2552388890
3 ^1A2 -104.1963649038
1 ^3A2 -104.5539604093
2 ^3A2 -104.2558445550
3 ^3A2 -104.2007191030
Total SCF energy: -104.6061502700
Total RSTAR energy: -104.8326139341
Total CCSD energy: -104.8457132550
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1372983 | 3.73608 | 30133.484 | 90.00 |
| ^1A1 | 2 | 0.1771425 | 4.82029 | 38878.290 | 92.54 |
| ^1A1 | 3 | 0.2012312 | 5.47578 | 44165.135 | 89.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0995924 | 2.71005 | 21857.998 | 99.47 |
| ^3A1 | 2 | 0.1216180 | 3.30940 | 26692.074 | 98.27 |
| ^3A1 | 3 | 0.2003603 | 5.45208 | 43974.012 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1454231 | 3.95716 | 31916.673 | 88.04 |
| ^1B1 | 2 | 0.2372140 | 6.45492 | 52062.455 | 89.12 |
| ^1B1 | 3 | 0.2757878 | 7.50457 | 60528.422 | 87.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1266654 | 3.44674 | 27799.832 | 98.31 |
| ^3B1 | 2 | 0.2200185 | 5.98701 | 48288.481 | 97.54 |
| ^3B1 | 3 | 0.2629925 | 7.15639 | 57720.183 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1454231 | 3.95716 | 31916.673 | 88.04 |
| ^1B2 | 2 | 0.2372140 | 6.45492 | 52062.455 | 89.12 |
| ^1B2 | 3 | 0.2757878 | 7.50457 | 60528.422 | 87.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1266654 | 3.44674 | 27799.832 | 98.31 |
| ^3B2 | 2 | 0.2200185 | 5.98701 | 48288.481 | 97.54 |
| ^3B2 | 3 | 0.2629925 | 7.15639 | 57720.183 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2725357 | 7.41607 | 59814.663 | 87.34 |
| ^1A2 | 2 | 0.4238281 | 11.53295 | 93019.510 | 1.08 |
| ^1A2 | 3 | 0.5275023 | 14.35407 | 115773.367 | 2.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2717886 | 7.39574 | 59650.699 | 97.71 |
| ^3A2 | 2 | 0.4178133 | 11.36928 | 91699.413 | 0.04 |
| ^3A2 | 3 | 0.5076290 | 13.81329 | 111411.678 | 3.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7084149988
2 ^1A1 -104.6685707300
3 ^1A1 -104.6444820939
1 ^3A1 -104.7461208886
2 ^3A1 -104.7240952168
3 ^3A1 -104.6453529132
1 ^1B1 -104.7002901896
2 ^1B1 -104.6084992520
3 ^1B1 -104.5699254704
1 ^3B1 -104.7190478982
2 ^3B1 -104.6256947458
3 ^3B1 -104.5827207458
1 ^1B2 -104.7002901896
2 ^1B2 -104.6084992520
3 ^1B2 -104.5699254704
1 ^3B2 -104.7190478982
2 ^3B2 -104.6256947458
3 ^3B2 -104.5827207458
1 ^1A2 -104.5731775955
2 ^1A2 -104.4218851776
3 ^1A2 -104.3182109752
1 ^3A2 -104.5739246696
2 ^3A2 -104.4278999845
3 ^3A2 -104.3380842921
Total SCF energy: -104.6061502700
Total RSTAR energy: -104.8457132550
Total CC3 energy: -104.8517249804
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1323139 | 3.60044 | 29039.537 | 87.43 |
| ^1A1 | 2 | 0.1753035 | 4.77025 | 38474.667 | 90.74 |
| ^1A1 | 3 | 0.1952257 | 5.31236 | 42847.095 | 86.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1005633 | 2.73647 | 22071.090 | 99.40 |
| ^3A1 | 2 | 0.1185401 | 3.22564 | 26016.542 | 97.68 |
| ^3A1 | 3 | 0.1954996 | 5.31981 | 42907.201 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1393687 | 3.79241 | 30587.885 | 85.00 |
| ^1B1 | 2 | 0.2315638 | 6.30117 | 50822.371 | 86.12 |
| ^1B1 | 3 | 0.2689925 | 7.31966 | 59037.031 | 83.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1237617 | 3.36773 | 27162.560 | 97.78 |
| ^3B1 | 2 | 0.2156471 | 5.86806 | 47329.070 | 96.81 |
| ^3B1 | 3 | 0.2592170 | 7.05365 | 56891.565 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1393687 | 3.79241 | 30587.885 | 85.00 |
| ^1B2 | 2 | 0.2315638 | 6.30117 | 50822.371 | 86.12 |
| ^1B2 | 3 | 0.2689925 | 7.31966 | 59037.031 | 83.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1237617 | 3.36773 | 27162.560 | 97.78 |
| ^3B2 | 2 | 0.2156471 | 5.86806 | 47329.070 | 96.81 |
| ^3B2 | 3 | 0.2592170 | 7.05365 | 56891.565 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2671310 | 7.26900 | 58628.480 | 84.67 |
| ^1A2 | 2 | 0.3978481 | 10.82600 | 87317.568 | 0.52 |
| ^1A2 | 3 | 0.4957551 | 13.49018 | 108805.671 | 4.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2675602 | 7.28068 | 58722.673 | 96.99 |
| ^3A2 | 2 | 0.3946987 | 10.74030 | 86626.358 | 0.03 |
| ^3A2 | 3 | 0.4733087 | 12.87939 | 103879.253 | 26.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7194111142
2 ^1A1 -104.6764214963
3 ^1A1 -104.6564992512
1 ^3A1 -104.7511616962
2 ^3A1 -104.7331848930
3 ^3A1 -104.6562253877
1 ^1B1 -104.7123563190
2 ^1B1 -104.6201612180
3 ^1B1 -104.5827324705
1 ^3B1 -104.7279632498
2 ^3B1 -104.6360778702
3 ^3B1 -104.5925079332
1 ^1B2 -104.7123563190
2 ^1B2 -104.6201612180
3 ^1B2 -104.5827324705
1 ^3B2 -104.7279632498
2 ^3B2 -104.6360778702
3 ^3B2 -104.5925079332
1 ^1A2 -104.5845939681
2 ^1A2 -104.4538768648
3 ^1A2 -104.3559698630
1 ^3A2 -104.5841647917
2 ^3A2 -104.4570262483
3 ^3A2 -104.3784162738
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5327.145 662.036
Date and time (Linux) : Wed Oct 9 17:08:22 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 28 minutes 49 seconds
Total wall time used in DALTON: 11 minutes 2 seconds
Date and time (Linux) : Wed Oct 9 17:08:22 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink