loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ff9ad3d11
BSE-PES/Data/diatomics/LIF/DZ/lif_lif-16.out

8374 lines
343 KiB
Plaintext
Raw Normal View History

revision
2020-03-20 00:05:50 +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 16:38:23 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
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 1.600
*******************************************************************
*********** 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-pVDZ"
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-pVDZ"
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 0.43151503 Isotope 1
3 : 0.00000000 0.00000000 -1.16848497 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
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 -1.1684849719
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.673121 0.000000 1.000000 0.000000
IC 3.673121 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 137588.43 MHz ( 4.589456 cm-1)
@ Nuclear repulsion energy : 16.875000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
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 0.37818034 0.96123848 3.20634643
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 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
-26.384945 -2.863850 -1.394912 -0.560677 -0.179567
-0.105248
Huckel EWMO eigenvalues for symmetry : 2
-0.744626 -0.115374
Huckel EWMO eigenvalues for symmetry : 3
-0.744626 -0.115374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:38:23 2019
Host name : nazare087.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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** 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
-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 )
@ 1 -105.863438331 1.77D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.941638
@ MULPOP Li 0.55; F -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.010502137 4.91D-01 -1.47D-01 4 1 1 0
Virial theorem: -V/T = 1.961792
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.036401548 2.25D-01 -2.59D-02 4 1 1 0
Virial theorem: -V/T = 1.956364
@ MULPOP Li 0.58; F -0.58;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.045929551 1.10D-01 -9.53D-03 4 1 1 0
Virial theorem: -V/T = 1.960522
@ MULPOP Li 0.54; F -0.54;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.049422778 4.27D-02 -3.49D-03 4 1 1 0
Virial theorem: -V/T = 1.960445
@ MULPOP Li 0.53; F -0.53;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.050187268 1.16D-02 -7.64D-04 4 1 1 0
Virial theorem: -V/T = 1.960618
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 7 -106.050241277 3.34D-03 -5.40D-05 4 1 1 0
Virial theorem: -V/T = 1.960709
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 8 -106.050244222 7.09D-04 -2.95D-06 4 1 1 0
Virial theorem: -V/T = 1.960711
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 9 -106.050244301 6.05D-05 -7.91D-08 4 1 1 0
Virial theorem: -V/T = 1.960706
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 10 -106.050244302 1.24D-05 -5.79D-10 4 1 1 0
Virial theorem: -V/T = 1.960707
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 11 -106.050244302 2.42D-06 -2.93D-11 4 1 1 0
Virial theorem: -V/T = 1.960707
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 12 -106.050244302 7.75D-07 -1.11D-12 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.050244302041 7.75D-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 -26.12066831 -2.65498242 -1.34961404 -0.38868305 0.02001560
0.07949807 0.15444540 0.35103404 0.37764360 0.47205104
0.78219779 2.01533981 2.52190457 4.02113976 4.40256424
8.20377680
2 B1 -0.62399209 0.05387022 0.25233173 0.43068132 1.80089243
3.91578198
3 B2 -0.62399209 0.05387022 0.25233173 0.43068132 1.80089243
3.91578198
4 A2 0.37764360 4.02113976
E(LUMO) : 0.02001560 au (symmetry 1)
- E(HOMO) : -0.38868305 au (symmetry 1)
------------------------------------------
gap : 0.40869865 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.039 0.010
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.050244302041
@ Nuclear repulsion: 16.875000000000
@ Electronic energy: -122.925244302041
@ Final gradient norm: 0.000000774799
Date and time (Linux) : Wed Oct 9 16:38:23 2019
Host name : nazare087.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 -0.0006 -0.8780 0.4629 -0.6488 0.1664 -0.2557 0.0746
2 Li :s -0.0020 0.0228 0.0629 -0.4415 0.0342 -0.3510 0.7054
3 Li :s 0.0002 0.0059 0.0172 -0.1551 -0.9399 0.8154 -1.3923
4 Li :pz -0.0005 -0.0063 -0.0721 0.2212 0.0037 -0.2555 -0.7439
5 Li :pz 0.0002 0.0039 0.0247 -0.1472 0.5897 0.9353 0.4435
6 Li :dxx 0.0004 -0.0060 -0.0246 0.1205 0.0256 0.0523 0.2257
7 Li :dyy 0.0004 -0.0060 -0.0246 0.1205 0.0256 0.0523 0.2257
8 Li :dzz 0.0003 -0.0054 -0.0258 0.0593 0.0361 -0.0758 0.2376
9 F :s -1.0011 0.0045 -0.0006 0.0331 -0.0104 -0.0002 -0.0177
10 F :s -0.0076 -0.2858 -0.9488 0.2365 -0.0153 -0.0552 -0.0638
11 F :s 0.0040 0.1002 -0.0191 -0.1113 0.1102 0.0385 0.2830
12 F :pz 0.0009 0.1912 -0.0600 -1.0760 0.1401 -0.1907 -0.0597
13 F :pz -0.0006 -0.0813 0.0057 0.0442 -0.0338 0.0369 -0.1733
14 F :dxx 0.0011 0.0021 -0.0067 0.0118 -0.0059 0.0029 -0.0024
15 F :dyy 0.0011 0.0021 -0.0067 0.0118 -0.0059 0.0029 -0.0024
16 F :dzz 0.0007 -0.0149 -0.0046 0.0146 0.0020 -0.0017 -0.0033
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4734 0.0000 0.3410 -1.6193 0.9207 2.0427 0.0000
2 Li :s 0.7316 0.0000 0.7735 -5.2417 1.9095 4.3940 0.0000
3 Li :s -0.6389 0.0000 -0.5624 -0.0980 0.0134 -0.4582 0.0000
4 Li :pz 0.8952 -0.0000 1.2606 -0.6084 -0.6006 0.8242 0.0000
5 Li :pz -0.4936 0.0000 -0.4520 0.2435 0.1203 -0.3079 -0.0000
6 Li :dxx 0.2375 -0.4995 -0.1956 1.3364 -0.3721 -0.8122 0.0421
7 Li :dyy 0.2375 0.4995 -0.1956 1.3364 -0.3721 -0.8122 -0.0421
8 Li :dzz -0.3101 -0.0000 0.7067 1.1769 -0.8351 -0.7597 -0.0000
9 F :s -0.0187 -0.0000 0.0471 -0.0018 -0.2055 0.7268 -0.0000
10 F :s -0.2804 -0.0000 -0.1078 0.1431 -0.9192 2.8570 -0.0000
11 F :s -0.1425 0.0000 -1.0606 0.8155 1.2551 -4.9460 -0.0000
12 F :pz 0.2365 -0.0000 -0.1612 -0.1371 -1.2702 -0.3359 -0.0000
13 F :pz 0.0135 0.0000 -0.3214 -0.0267 2.2379 0.9798 0.0000
14 F :dxx -0.0039 -0.0065 0.0142 -0.0030 -0.0720 0.0912 -0.5012
15 F :dyy -0.0039 0.0065 0.0142 -0.0030 -0.0720 0.0912 0.5012
16 F :dzz -0.0084 0.0000 0.0160 0.0077 0.0053 0.2427 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1417 0.1679 1.2825 0.7989 -0.7393 0.1300
2 Li :px 0.0383 -1.0915 -0.6951 -0.3096 0.2493 -0.0696
3 Li :dxz -0.0094 0.0792 -0.3140 1.1265 -0.4432 -0.0110
4 F :px -0.9041 0.0850 -0.2442 -0.2522 -1.4171 0.0789
5 F :px -0.0505 -0.0349 -0.1520 -0.5011 2.1801 -0.1011
6 F :dxz 0.0299 -0.0014 0.0015 0.0159 0.0169 1.0027
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1417 0.1679 1.2825 0.7989 -0.7393 0.1300
2 Li :py 0.0383 -1.0915 -0.6951 -0.3096 0.2493 -0.0696
3 Li :dyz -0.0094 0.0792 -0.3140 1.1265 -0.4432 -0.0110
4 F :py -0.9041 0.0850 -0.2442 -0.2522 -1.4171 0.0789
5 F :py -0.0505 -0.0349 -0.1520 -0.5011 2.1801 -0.1011
6 F :dyz 0.0299 -0.0014 0.0015 0.0159 0.0169 1.0027
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9990 -0.0843
2 F :dxy -0.0131 1.0025
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:38:23 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -106.2701066240862673
Iter. 1: Coupled cluster CC2 energy : -106.2690992330135487
Iter. 2: Coupled cluster CC2 energy : -106.2769653589887469
Iter. 3: Coupled cluster CC2 energy : -106.2816283587894901
Iter. 4: Coupled cluster CC2 energy : -106.2848146673939311
Iter. 5: Coupled cluster CC2 energy : -106.2863480802445224
Iter. 6: Coupled cluster CC2 energy : -106.2869233921518060
Iter. 7: Coupled cluster CC2 energy : -106.2874194661134624
Iter. 8: Coupled cluster CC2 energy : -106.2874928394582241
Iter. 9: Coupled cluster CC2 energy : -106.2875055535211999
Iter. 10: Coupled cluster CC2 energy : -106.2874604255477493
Iter. 11: Coupled cluster CC2 energy : -106.2874454824007131
Iter. 12: Coupled cluster CC2 energy : -106.2874348950532664
Iter. 13: Coupled cluster CC2 energy : -106.2874345622807652
Iter. 14: Coupled cluster CC2 energy : -106.2874319454644336
Iter. 15: Coupled cluster CC2 energy : -106.2874304085941901
Iter. 16: Coupled cluster CC2 energy : -106.2874293109794905
Iter. 17: Coupled cluster CC2 energy : -106.2874293333271396
Iter. 18: Coupled cluster CC2 energy : -106.2874292465444768
Iter. 19: Coupled cluster CC2 energy : -106.2874289967451347
Iter. 20: Coupled cluster CC2 energy : -106.2874286303720766
Iter. 21: Coupled cluster CC2 energy : -106.2874284787400967
Iter. 22: Coupled cluster CC2 energy : -106.2874284581192512
Iter. 23: Coupled cluster CC2 energy : -106.2874284528901825
CC2 energy converged to within 0.10D-07 is -106.287428452890
Final 2-norm of the CC vector function: 9.24922455D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0502443020
Total MP2 energy: -106.2701066241
Total CC2 energy: -106.2874284529
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0916889330 2.4949827850
2 0.1650200758 4.4904246844
3 0.2145312872 5.8376932821
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.195739519840700
@@ 1 2 -106.122408377110716
@@ 1 3 -106.072897165650474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9510 %
Double Excitation Contribution : 16.0490 %
||T1||/||T2|| : 2.2871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.833474 |
| 1 1 | 3 4 | 39 | | -0.334027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.228507 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.159842 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.166524 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.096709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.183250
Printed all double excitations greater than 0.080122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3509 %
Double Excitation Contribution : 13.6491 %
||T1||/||T2|| : 2.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.902606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.204670 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.177020 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | -0.086936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.185850
Printed all double excitations greater than 0.073889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9555 %
Double Excitation Contribution : 16.0445 %
||T1||/||T2|| : 2.2875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.332134 |
| 1 1 | 3 4 | 39 | | 0.847885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.127770 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.202895 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.161395 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.102114 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.115898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.183255
Printed all double excitations greater than 0.080111
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0837810477 2.2797982789
2 0.1633835312 4.4458920402
3 0.2146614164 5.8412342775
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.203647405175403
@@ 1 2 -106.124044921722074
@@ 1 3 -106.072767036460263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7332 %
Double Excitation Contribution (+/-): 0.5918 % / 1.6750 %
||T1||/||T2|| : 6.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.865962 |
| 1 1 | 2 4 | 38 | | -0.255100 |
| 1 1 | 3 4 | 39 | | -0.389246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.051673 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052294 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.035044 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.035044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3633 %
Double Excitation Contribution (+/-): 0.7189 % / 3.9178 %
||T1||/||T2|| : 4.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.204048 |
| 1 1 | 2 4 | 38 | | 0.934764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.145883 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.048271 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.059875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6194 %
Double Excitation Contribution (+/-): 0.7867 % / 4.5939 %
||T1||/||T2|| : 4.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.369961 |
| 1 1 | 3 4 | 39 | | 0.893537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.049607 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.144616 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077997 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.052374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194545
Printed all double excitations greater than 0.046392
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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. 21
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1500516547 4.0831132272
2 0.2721972142 7.4068629765
3 0.3408310200 9.2744838357
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.137376798195433
@@ 2 2 -106.015231238689566
@@ 2 3 -105.946597432896127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6403 %
Double Excitation Contribution : 17.3597 %
||T1||/||T2|| : 2.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.877387 |
| 2 1 | 2 4 | 17 | | -0.228851 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.264670 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.185227 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.089593 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.107609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.181813
Printed all double excitations greater than 0.083330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2742 %
Double Excitation Contribution : 14.7258 %
||T1||/||T2|| : 2.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.213425 |
| 2 1 | 2 4 | 17 | | 0.896160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.228589 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.143814 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.114927 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095498 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.077868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.184688
Printed all double excitations greater than 0.076748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1484 %
Double Excitation Contribution : 13.8516 %
||T1||/||T2|| : 2.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.847051 |
| 1 2 | 2 1 | 22 | | -0.190647 |
| 1 2 | 3 1 | 23 | | -0.314360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.224559 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.126778 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.096996 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.094318 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.088863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.185632
Printed all double excitations greater than 0.074436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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. 21
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512113051 4.1146689196
2 0.2700957237 7.3496785114
3 0.3385472726 9.2123399073
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.136217147803194
@@ 2 2 -106.017332729178520
@@ 2 3 -105.948881180315254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8391 %
Double Excitation Contribution (+/-): 0.7291 % / 4.4318 %
||T1||/||T2|| : 4.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.935930 |
| 2 1 | 2 4 | 17 | | -0.256189 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.129561 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.091466 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.048723 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.058934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194771
Printed all double excitations greater than 0.045435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7318 %
Double Excitation Contribution (+/-): 0.5997 % / 3.6685 %
||T1||/||T2|| : 4.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.234810 |
| 2 1 | 2 4 | 17 | | 0.946500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.109118 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.072439 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.043503 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052413 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.045916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0193 %
Double Excitation Contribution (+/-): 0.9137 % / 3.0671 %
||T1||/||T2|| : 4.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.876477 |
| 1 2 | 2 1 | 22 | | -0.246313 |
| 1 2 | 3 1 | 23 | | -0.338670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.098979 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.061180 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.044500 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.049528 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.047415 |
| 1 1 2 1 | 11 1 1 4 | 31 37 | (+) 1255 | -0.043809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039904
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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. 23
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1500516547 4.0831132272
2 0.2721972142 7.4068629765
3 0.3408310200 9.2744838357
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.137376798195433
@@ 3 2 -106.015231238689566
@@ 3 3 -105.946597432896112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6403 %
Double Excitation Contribution : 17.3597 %
||T1||/||T2|| : 2.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.877387 |
| 3 1 | 2 4 | 17 | | -0.228851 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.264670 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.185227 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.089593 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.107609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.181813
Printed all double excitations greater than 0.083330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2742 %
Double Excitation Contribution : 14.7258 %
||T1||/||T2|| : 2.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.213425 |
| 3 1 | 2 4 | 17 | | 0.896160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.228589 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.143814 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.114927 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095498 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.077868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.184688
Printed all double excitations greater than 0.076748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1484 %
Double Excitation Contribution : 13.8516 %
||T1||/||T2|| : 2.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.847051 |
| 1 3 | 2 1 | 24 | | -0.190647 |
| 1 3 | 3 1 | 25 | | -0.314360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.088863 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.224559 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.126778 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.096996 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.094318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.185632
Printed all double excitations greater than 0.074436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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. 23
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512113051 4.1146689196
2 0.2700957237 7.3496785114
3 0.3385472726 9.2123399073
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.136217147803194
@@ 3 2 -106.017332729178520
@@ 3 3 -105.948881180315254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8391 %
Double Excitation Contribution (+/-): 0.7291 % / 4.4318 %
||T1||/||T2|| : 4.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.935930 |
| 3 1 | 2 4 | 17 | | -0.256189 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.129561 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.091466 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.048723 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.058934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194771
Printed all double excitations greater than 0.045435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7318 %
Double Excitation Contribution (+/-): 0.5997 % / 3.6685 %
||T1||/||T2|| : 4.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.234810 |
| 3 1 | 2 4 | 17 | | 0.946500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.109118 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.072439 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.043503 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052413 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.045916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0193 %
Double Excitation Contribution (+/-): 0.9137 % / 3.0671 %
||T1||/||T2|| : 4.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.876477 |
| 1 3 | 2 1 | 24 | | -0.246313 |
| 1 3 | 3 1 | 25 | | -0.338670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.043809 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.098979 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.061180 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.044500 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.049528 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.047415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039904
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3879021384 10.5553541249
2 0.3945314335 10.7357464201
3 0.3959365229 10.7739808487
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.899526314453922
@@ 4 2 -105.892897019382332
@@ 4 3 -105.891491929941921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1347 %
Double Excitation Contribution : 13.8653 %
||T1||/||T2|| : 2.4924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.924991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.228581 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.155272 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.097986 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.090578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.185618
Printed all double excitations greater than 0.074472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1281 %
Double Excitation Contribution : 14.8719 %
||T1||/||T2|| : 2.3925
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 | 14 | | 0.633136 |
| 3 2 | 1 1 | 9 | | 0.633136 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.165274 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.112496 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.165274 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.112496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.184530
Printed all double excitations greater than 0.077128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2211 %
Double Excitation Contribution : 14.7789 %
||T1||/||T2|| : 2.4013
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 | 14 | | 0.635412 |
| 3 2 | 1 1 | 9 | | -0.635412 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.166129 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.113067 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.166129 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.113067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.184631
Printed all double excitations greater than 0.076887
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3895539395 10.6003019170
2 0.3937507582 10.7145031649
3 0.3958997792 10.7729810002
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.897874513435951
@@ 4 2 -105.893677694671311
@@ 4 3 -105.891528673698176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4702 %
Double Excitation Contribution (+/-): 0.8881 % / 3.6417 %
||T1||/||T2|| : 4.5909
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 | 14 | | -0.222103 |
| 3 2 | 1 1 | 9 | | -0.222103 |
| 4 1 | 1 4 | 7 | | 0.918975 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.107870 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.073819 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.044187 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.049052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5997 %
Double Excitation Contribution (+/-): 2.5018 % / 3.8985 %
||T1||/||T2|| : 3.8242
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 | 14 | | 0.641555 |
| 3 2 | 1 1 | 9 | | 0.641555 |
| 4 1 | 1 4 | 7 | | 0.237959 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.073233 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.083331 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.056706 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.073233 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.083331 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.056706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.193494
Printed all double excitations greater than 0.050598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2889 %
Double Excitation Contribution (+/-): 2.6926 % / 4.0186 %
||T1||/||T2|| : 3.7284
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 | 14 | | 0.664362 |
| 3 2 | 1 1 | 9 | | -0.664362 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.076543 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.086831 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.052424 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.059093 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.076543 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.086831 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.052424 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.059093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051812
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -106.2874284528901825
Iter. 1: Coupled cluster CCSD energy : -106.2641768017629715
Iter. 2: Coupled cluster CCSD energy : -106.2704452720335411
Iter. 3: Coupled cluster CCSD energy : -106.2723123884399570
Iter. 4: Coupled cluster CCSD energy : -106.2709931791109597
Iter. 5: Coupled cluster CCSD energy : -106.2697882345600249
Iter. 6: Coupled cluster CCSD energy : -106.2696572775715538
Iter. 7: Coupled cluster CCSD energy : -106.2695995137351304
Iter. 8: Coupled cluster CCSD energy : -106.2696306861717943
Iter. 9: Coupled cluster CCSD energy : -106.2696511669330164
Iter. 10: Coupled cluster CCSD energy : -106.2696404469377143
Iter. 11: Coupled cluster CCSD energy : -106.2696442781073642
Iter. 12: Coupled cluster CCSD energy : -106.2696443195399780
Iter. 13: Coupled cluster CCSD energy : -106.2696438029454669
Iter. 14: Coupled cluster CCSD energy : -106.2696432678461633
Iter. 15: Coupled cluster CCSD energy : -106.2696431544214732
Iter. 16: Coupled cluster CCSD energy : -106.2696429541794600
Iter. 17: Coupled cluster CCSD energy : -106.2696429698594898
Iter. 18: Coupled cluster CCSD energy : -106.2696429415125294
Iter. 19: Coupled cluster CCSD energy : -106.2696429349898182
CCSD energy converged to within 0.10D-07 is -106.269642934990
Final 2-norm of the CC vector function: 3.21043968D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0502443020
Total RSTAR energy: -106.2874284529
Total CCSD energy: -106.2696429350
+--------------------------------------------+
! 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: 3130
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 0.1209791628 3.2920104792
2 0.2048486953 5.5742165518
3 0.2615269897 7.1165113987
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.148663772230506
@@ 1 2 -106.064794239724051
@@ 1 3 -106.008115945265658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4210 %
Double Excitation Contribution : 7.5790 %
||T1||/||T2|| : 3.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.818884 |
| 1 1 | 2 4 | 38 | | -0.258895 |
| 1 1 | 3 4 | 39 | | -0.394676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.104654 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.116773 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.107990 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.059592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192272
Printed all double excitations greater than 0.055060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9675 %
Double Excitation Contribution : 6.0325 %
||T1||/||T2|| : 3.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.226160 |
| 1 1 | 2 4 | 38 | | 0.903630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.081813 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.100476 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | -0.056414 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.063439 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.054872 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.049812 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.049812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.193874
Printed all double excitations greater than 0.049122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5098 %
Double Excitation Contribution : 6.4902 %
||T1||/||T2|| : 3.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.436385 |
| 1 1 | 3 4 | 39 | | 0.855300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.055358 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.082672 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.095576 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.059442 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.074286 |
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.052231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193401
Printed all double excitations greater than 0.050952
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.0921357997 2.5071426454
2 0.1958450459 5.3292147902
3 0.2578018835 7.0151461025
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.177507135280152
@@ 1 2 -106.073797889068501
@@ 1 3 -106.011841051469489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5770 %
Double Excitation Contribution (+/-): 0.3335 % / 1.0895 %
||T1||/||T2|| : 8.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.820198 |
| 1 1 | 2 4 | 38 | | -0.346921 |
| 1 1 | 3 4 | 39 | | -0.422899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035054 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025650 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0461 %
Double Excitation Contribution (+/-): 0.3397 % / 1.6141 %
||T1||/||T2|| : 7.0838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.283232 |
| 1 1 | 2 4 | 38 | | 0.895014 |
| 1 1 | 3 4 | 39 | | -0.229404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.067777 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.036880 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.041095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8802 %
Double Excitation Contribution (+/-): 0.3511 % / 1.7687 %
||T1||/||T2|| : 6.7952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.478596 |
| 1 1 | 3 4 | 39 | | 0.854918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.033009 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.067675 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.041256 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.035197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029119
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.1900111176 5.1704655240
2 0.2996703965 8.1544462951
3 0.3679207330 10.0116324248
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.079631817434631
@@ 2 2 -105.969972538504180
@@ 2 3 -105.901722201977208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0618 %
Double Excitation Contribution : 6.9382 %
||T1||/||T2|| : 3.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.893636 |
| 2 1 | 2 4 | 17 | | -0.345096 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.113322 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.099974 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.056124 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072290 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.053444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1694 %
Double Excitation Contribution : 6.8306 %
||T1||/||T2|| : 3.6932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.351774 |
| 2 1 | 2 4 | 17 | | 0.893931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.114461 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.093423 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.067198 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072729 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.061674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193049
Printed all double excitations greater than 0.052271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7284 %
Double Excitation Contribution : 6.2716 %
||T1||/||T2|| : 3.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.816002 |
| 1 2 | 2 1 | 22 | | -0.343572 |
| 1 2 | 3 1 | 23 | | -0.372161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.096718 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.071642 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.055242 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.053387 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.064854 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.053889 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.050394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.193627
Printed all double excitations greater than 0.050086
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.1867672807 5.0821962326
2 0.2950942749 8.0299236922
3 0.3601306470 9.7996534024
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.082875654301873
@@ 2 2 -105.974548660101334
@@ 2 3 -105.909512287950804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9649 %
Double Excitation Contribution (+/-): 0.3155 % / 1.7197 %
||T1||/||T2|| : 6.9381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.904068 |
| 2 1 | 2 4 | 17 | | -0.381737 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054500 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.048493 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9911 %
Double Excitation Contribution (+/-): 0.3024 % / 1.7064 %
||T1||/||T2|| : 6.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.388320 |
| 2 1 | 2 4 | 17 | | 0.905427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.054961 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046318 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.028719 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.036961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3594 %
Double Excitation Contribution (+/-): 0.3125 % / 1.3281 %
||T1||/||T2|| : 7.7429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.814538 |
| 1 2 | 2 1 | 22 | | -0.383600 |
| 1 2 | 3 1 | 23 | | -0.387097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.039463 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.031325 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.029096 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.028017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025617
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.1900111176 5.1704655240
2 0.2996703965 8.1544462951
3 0.3679207330 10.0116324248
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.079631817434631
@@ 3 2 -105.969972538504180
@@ 3 3 -105.901722201977208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0618 %
Double Excitation Contribution : 6.9382 %
||T1||/||T2|| : 3.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.893636 |
| 3 1 | 2 4 | 17 | | -0.345096 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.113322 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.099974 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.056124 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072290 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.053444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1694 %
Double Excitation Contribution : 6.8306 %
||T1||/||T2|| : 3.6932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.351774 |
| 3 1 | 2 4 | 17 | | 0.893931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.114461 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.093423 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.067198 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072729 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.061674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193049
Printed all double excitations greater than 0.052271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7284 %
Double Excitation Contribution : 6.2716 %
||T1||/||T2|| : 3.8659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.816002 |
| 1 3 | 2 1 | 24 | | -0.343572 |
| 1 3 | 3 1 | 25 | | -0.372161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.064854 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.053889 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.050394 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.096718 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.071642 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.055242 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.053387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.193627
Printed all double excitations greater than 0.050086
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.1867672807 5.0821962326
2 0.2950942749 8.0299236922
3 0.3601306470 9.7996534024
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.082875654301873
@@ 3 2 -105.974548660101334
@@ 3 3 -105.909512287950804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9649 %
Double Excitation Contribution (+/-): 0.3155 % / 1.7197 %
||T1||/||T2|| : 6.9381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.904068 |
| 3 1 | 2 4 | 17 | | -0.381737 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054500 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.048493 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9911 %
Double Excitation Contribution (+/-): 0.3024 % / 1.7064 %
||T1||/||T2|| : 6.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.388320 |
| 3 1 | 2 4 | 17 | | 0.905427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.054961 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046318 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.028719 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.036961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3594 %
Double Excitation Contribution (+/-): 0.3125 % / 1.3281 %
||T1||/||T2|| : 7.7429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.814538 |
| 1 3 | 2 1 | 24 | | -0.383600 |
| 1 3 | 3 1 | 25 | | -0.387097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.028017 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.039463 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.031325 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.029096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025617
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.4129216284 11.2361690784
2 0.4505147628 12.2591303040
3 0.4522246031 12.3056574229
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.856721306612670
@@ 4 2 -105.819128172145881
@@ 4 3 -105.817418331936636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2538 %
Double Excitation Contribution : 6.7462 %
||T1||/||T2|| : 3.7180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.964596 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.116323 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.099621 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.055262 |
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.053323 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | 0.056410 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.055262 |
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.053323 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.061815 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.074458 |
| 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | 0.056410 |
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | 0.056403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.193136
Printed all double excitations greater than 0.051947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6227 %
Double Excitation Contribution : 5.3773 %
||T1||/||T2|| : 4.1948
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 | 14 | | 0.640690 |
| 2 3 | 2 1 | 15 | | -0.234047 |
| 3 2 | 1 1 | 9 | | 0.640690 |
| 3 2 | 2 1 | 10 | | -0.234047 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.061294 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.053805 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061294 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.053805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8019 %
Double Excitation Contribution : 5.1981 %
||T1||/||T2|| : 4.2706
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 | 14 | | 0.641954 |
| 2 3 | 2 1 | 15 | | -0.233393 |
| 3 2 | 1 1 | 9 | | -0.641954 |
| 3 2 | 2 1 | 10 | | 0.233393 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061513 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.053967 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061513 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.053967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194733
Printed all double excitations greater than 0.045599
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.4137973785 11.2599994514
2 0.4464840187 12.1494481773
3 0.4516247198 12.2893337693
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.855845556490891
@@ 4 2 -105.823158916260297
@@ 4 3 -105.818018215187152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9659 %
Double Excitation Contribution (+/-): 0.3138 % / 1.7203 %
||T1||/||T2|| : 6.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.988148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.058144 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.050095 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.029008 |
| 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 1556 | -0.029082 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.029008 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.030574 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.038583 |
| 3 1 2 1 | 1 11 1 2 | 9 23 | (-) 1561 | -0.029082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1103 %
Double Excitation Contribution (+/-): 0.5841 % / 1.3056 %
||T1||/||T2|| : 7.2054
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 | 14 | | 0.638905 |
| 2 3 | 2 1 | 15 | | -0.265143 |
| 3 2 | 1 1 | 9 | | 0.638905 |
| 3 2 | 2 1 | 10 | | -0.265143 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.031048 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.031048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0472 %
Double Excitation Contribution (+/-): 0.5968 % / 1.3560 %
||T1||/||T2|| : 7.0858
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 | 14 | | 0.651062 |
| 2 3 | 2 1 | 15 | | -0.241274 |
| 3 2 | 1 1 | 9 | | -0.651062 |
| 3 2 | 2 1 | 10 | | 0.241274 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.031501 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.031501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027948
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -106.2696429349898182
Iter. 1: Coupled cluster CC3 energy : -106.2788784513167144
Iter. 2: Coupled cluster CC3 energy : -106.2770306771341353
Iter. 3: Coupled cluster CC3 energy : -106.2775579849676291
Iter. 4: Coupled cluster CC3 energy : -106.2778403950864714
Iter. 5: Coupled cluster CC3 energy : -106.2779775531114126
Iter. 6: Coupled cluster CC3 energy : -106.2780424986526384
Iter. 7: Coupled cluster CC3 energy : -106.2780501952496337
Iter. 8: Coupled cluster CC3 energy : -106.2780570827012099
Iter. 9: Coupled cluster CC3 energy : -106.2780557462920399
Iter. 10: Coupled cluster CC3 energy : -106.2780569060401774
Iter. 11: Coupled cluster CC3 energy : -106.2780570754090377
Iter. 12: Coupled cluster CC3 energy : -106.2780572259125336
Iter. 13: Coupled cluster CC3 energy : -106.2780573820398331
Iter. 14: Coupled cluster CC3 energy : -106.2780575335624746
Iter. 15: Coupled cluster CC3 energy : -106.2780575898190563
Iter. 16: Coupled cluster CC3 energy : -106.2780576254222211
Iter. 17: Coupled cluster CC3 energy : -106.2780576227129643
CC3 energy converged to within 0.10D-07 is -106.278057622713
Final 2-norm of the CC vector function: 1.59058998D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0502443020
Total RSTAR energy: -106.2696429350
Total CC3 energy: -106.2780576227
+--------------------------------------------+
! 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: 3130
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= 0.261527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1131200570 3.0781533342
2 0.1997686997 5.4359828393
3 0.2546475410 6.9293120773
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.164937565664658
@@ 1 2 -106.078288923061962
@@ 1 3 -106.023410081676431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6565 %
Double Excitation Contribution : 18.3435 %
||T1||/||T2|| : 2.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.779745 |
| 1 1 | 2 4 | 38 | | -0.215386 |
| 1 1 | 3 4 | 39 | | -0.372803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.203552 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.199833 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.198504 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.088153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.180728
Printed all double excitations greater than 0.085659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0319 %
Double Excitation Contribution : 13.9681 %
||T1||/||T2|| : 2.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.872672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.171202 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.175305 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.085250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9104
Printed all single excitations greater than 0.185507
Printed all double excitations greater than 0.074748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0315 %
Double Excitation Contribution : 14.9685 %
||T1||/||T2|| : 2.3834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.406164 |
| 1 1 | 3 4 | 39 | | 0.820417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.115605 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.081475 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.152258 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.166133 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.110271 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.100083 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.077532 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.077532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.184425
Printed all double excitations greater than 0.077378
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= 0.254648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113208 3.080551
2 0.199831 5.437680
3 0.254722 6.931328
Converged root to diff. -0.000074 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.023336003004374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7339 %
Double Excitation Contribution : 18.2661 %
||T1||/||T2|| : 2.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.780043 |
| 1 1 | 2 4 | 38 | | -0.215701 |
| 1 1 | 3 4 | 39 | | -0.372991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.202935 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.199363 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.198000 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.087985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.180814
Printed all double excitations greater than 0.085478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0874 %
Double Excitation Contribution : 13.9126 %
||T1||/||T2|| : 2.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.872910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.170649 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.174884 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.085170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.185567
Printed all double excitations greater than 0.074599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0871 %
Double Excitation Contribution : 14.9129 %
||T1||/||T2|| : 2.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.406425 |
| 1 1 | 3 4 | 39 | | 0.820624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.115224 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.081240 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.151890 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.165774 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.110033 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.099981 |
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.077377 |
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.077377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.184485
Printed all double excitations greater than 0.077235
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= 0.199831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113874 3.098670
2 0.200309 5.450686
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= 0.200309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113866 3.098443
2 0.200305 5.450565
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.077753037692730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3159 %
Double Excitation Contribution : 17.6841 %
||T1||/||T2|| : 2.1575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.782314 |
| 1 1 | 2 4 | 38 | | -0.217996 |
| 1 1 | 3 4 | 39 | | -0.374258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.198272 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.195818 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.194132 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.086667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.181456
Printed all double excitations greater than 0.084105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5037 %
Double Excitation Contribution : 13.4963 %
||T1||/||T2|| : 2.5317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.874664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.166483 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.171685 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.084550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9107
Printed all single excitations greater than 0.186015
Printed all double excitations greater than 0.073475
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114789 3.123574
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114776 3.123219
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.163281433496650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1041 %
Double Excitation Contribution : 16.8959 %
||T1||/||T2|| : 2.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.785168 |
| 1 1 | 2 4 | 38 | | -0.221129 |
| 1 1 | 3 4 | 39 | | -0.376357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.191837 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.190818 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.188836 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.084868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.182323
Printed all double excitations greater than 0.082209
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.257802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0978192904 2.6617982951
2 0.1947162288 5.2984981126
3 0.2527983272 6.8789924091
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.180238332279259
@@ 1 2 -106.083341393958150
@@ 1 3 -106.025259295513493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4160 %
Double Excitation Contribution (+/-): 0.5946 % / 1.9894 %
||T1||/||T2|| : 6.1400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.824616 |
| 1 1 | 2 4 | 38 | | -0.325270 |
| 1 1 | 3 4 | 39 | | -0.418651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043959 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054657 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.039119 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.039119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.032150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0037 %
Double Excitation Contribution (+/-): 0.7048 % / 4.2915 %
||T1||/||T2|| : 4.3606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.253241 |
| 1 1 | 2 4 | 38 | | 0.899575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.140771 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.072669 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.063066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194940
Printed all double excitations greater than 0.044705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5521 %
Double Excitation Contribution (+/-): 0.7852 % / 4.6628 %
||T1||/||T2|| : 4.1660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.450307 |
| 1 1 | 3 4 | 39 | | 0.853226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.057667 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.138766 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077585 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.049971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194476
Printed all double excitations greater than 0.046682
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= 0.252798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097826 2.661991
2 0.194752 5.299465
3 0.252850 6.880397
Converged root to diff. -0.000052 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.025207663320202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4210 %
Double Excitation Contribution (+/-): 0.5935 % / 1.9856 %
||T1||/||T2|| : 6.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.824591 |
| 1 1 | 2 4 | 38 | | -0.325362 |
| 1 1 | 3 4 | 39 | | -0.418681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043850 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054593 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.039071 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.039071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197404
Printed all double excitations greater than 0.032119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0204 %
Double Excitation Contribution (+/-): 0.7028 % / 4.2768 %
||T1||/||T2|| : 4.3683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.253382 |
| 1 1 | 2 4 | 38 | | 0.899575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.140442 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.072534 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.062987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194957
Printed all double excitations greater than 0.044630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5696 %
Double Excitation Contribution (+/-): 0.7828 % / 4.6476 %
||T1||/||T2|| : 4.1731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.450465 |
| 1 1 | 3 4 | 39 | | 0.853236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.057575 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.138474 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077423 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.049918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046606
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= 0.194752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097862 2.662954
2 0.195121 5.309507
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= 0.195121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097865 2.663035
2 0.195124 5.309589
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.082933814424962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4781 %
Double Excitation Contribution (+/-): 0.5802 % / 1.9417 %
||T1||/||T2|| : 6.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.824391 |
| 1 1 | 2 4 | 38 | | -0.326377 |
| 1 1 | 3 4 | 39 | | -0.418910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042666 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.053858 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.038503 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.038503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2047 %
Double Excitation Contribution (+/-): 0.6817 % / 4.1135 %
||T1||/||T2|| : 4.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.254980 |
| 1 1 | 2 4 | 38 | | 0.899523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.136704 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.070837 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.062197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043796
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097936 2.664968
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.180121852982921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5621 %
Double Excitation Contribution (+/-): 0.5612 % / 1.8767 %
||T1||/||T2|| : 6.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.824118 |
| 1 1 | 2 4 | 38 | | -0.327707 |
| 1 1 | 3 4 | 39 | | -0.419356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040954 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052733 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.037664 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.037664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031227
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.367921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1842292042 5.0131316586
2 0.2962607805 8.0616659238
3 0.3648564856 9.9282500122
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.093828418495931
@@ 2 2 -105.981796842239106
@@ 2 3 -105.913201137076200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3611 %
Double Excitation Contribution : 17.6389 %
||T1||/||T2|| : 2.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.845338 |
| 2 1 | 2 4 | 17 | | -0.315710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084611 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.234249 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.181826 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.117189 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.102655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.181506
Printed all double excitations greater than 0.083997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2605 %
Double Excitation Contribution : 15.7395 %
||T1||/||T2|| : 2.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.309546 |
| 2 1 | 2 4 | 17 | | 0.860523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209233 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156666 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111663 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098121 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.093730 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.087288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.183587
Printed all double excitations greater than 0.079346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9190 %
Double Excitation Contribution : 15.0810 %
||T1||/||T2|| : 2.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.792516 |
| 1 2 | 2 1 | 22 | | -0.296058 |
| 1 2 | 3 1 | 23 | | -0.351107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.205337 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.145468 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.111483 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.079927 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.089661 |
| 1 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.082059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.184303
Printed all double excitations greater than 0.077669
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= 0.364856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184266 5.014120
2 0.296286 8.062339
3 0.364879 9.928864
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.913178558779720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3970 %
Double Excitation Contribution : 17.6030 %
||T1||/||T2|| : 2.1635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.845507 |
| 2 1 | 2 4 | 17 | | -0.315819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084520 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.233900 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.181602 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.117035 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.102598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.181546
Printed all double excitations greater than 0.083912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2867 %
Double Excitation Contribution : 15.7133 %
||T1||/||T2|| : 2.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.309699 |
| 2 1 | 2 4 | 17 | | 0.860618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209013 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156521 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111578 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098075 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.093560 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.087230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.183616
Printed all double excitations greater than 0.079280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9486 %
Double Excitation Contribution : 15.0514 %
||T1||/||T2|| : 2.3757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.792650 |
| 1 2 | 2 1 | 22 | | -0.296101 |
| 1 2 | 3 1 | 23 | | -0.351175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.205020 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.145254 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.111338 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.079867 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.089607 |
| 1 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.081981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.184335
Printed all double excitations greater than 0.077592
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= 0.296286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185011 5.034400
2 0.296804 8.076442
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= 0.296804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185000 5.034105
2 0.296796 8.076239
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.981261293033526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1541 %
Double Excitation Contribution : 16.8459 %
||T1||/||T2|| : 2.2218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.849022 |
| 2 1 | 2 4 | 17 | | -0.318031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.082682 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.226407 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.176882 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.113337 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.182378
Printed all double excitations greater than 0.082087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8431 %
Double Excitation Contribution : 15.1569 %
||T1||/||T2|| : 2.3659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.312844 |
| 2 1 | 2 4 | 17 | | 0.862657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.204220 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.153359 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.109694 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.097265 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089904 |
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.086092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.184221
Printed all double excitations greater than 0.077864
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186032 5.062192
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186019 5.061848
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.092038139105668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1711 %
Double Excitation Contribution : 15.8289 %
||T1||/||T2|| : 2.3060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.853708 |
| 2 1 | 2 4 | 17 | | -0.320975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.080098 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.216176 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.170326 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.108277 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.099975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.183490
Printed all double excitations greater than 0.079571
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.360131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1828513640 4.9756387187
2 0.2926870281 7.9644191756
3 0.3603901090 9.8067137209
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.095206258727941
@@ 2 2 -105.985370594586442
@@ 2 3 -105.917667513735196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4048 %
Double Excitation Contribution (+/-): 0.6953 % / 4.8999 %
||T1||/||T2|| : 4.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.895931 |
| 2 1 | 2 4 | 17 | | -0.357180 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.122623 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.095251 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061453 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.054639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0421 %
Double Excitation Contribution (+/-): 0.6290 % / 4.3289 %
||T1||/||T2|| : 4.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.350566 |
| 2 1 | 2 4 | 17 | | 0.904127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2339 %
Double Excitation Contribution (+/-): 0.9000 % / 3.8661 %
||T1||/||T2|| : 4.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.820710 |
| 1 2 | 2 1 | 22 | | -0.341117 |
| 1 2 | 3 1 | 23 | | -0.376971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.105108 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.071239 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.055997 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.049395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043663
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= 0.360390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182854 4.975697
2 0.292689 7.964472
3 0.360392 9.806768
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 -105.917665514304801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4048 %
Double Excitation Contribution (+/-): 0.6953 % / 4.8999 %
||T1||/||T2|| : 4.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.895931 |
| 2 1 | 2 4 | 17 | | -0.357181 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.122623 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.095251 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061453 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.054639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0421 %
Double Excitation Contribution (+/-): 0.6290 % / 4.3289 %
||T1||/||T2|| : 4.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.350569 |
| 2 1 | 2 4 | 17 | | 0.904125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2340 %
Double Excitation Contribution (+/-): 0.9000 % / 3.8661 %
||T1||/||T2|| : 4.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.820710 |
| 1 2 | 2 1 | 22 | | -0.341117 |
| 1 2 | 3 1 | 23 | | -0.376971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.105108 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.071239 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.055997 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.049395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043663
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= 0.292689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183490 4.993004
2 0.293168 7.977518
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= 0.293168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183493 4.993111
2 0.293172 7.977613
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.984885748351530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6823 %
Double Excitation Contribution (+/-): 0.6674 % / 4.6503 %
||T1||/||T2|| : 4.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.896665 |
| 2 1 | 2 4 | 17 | | -0.358979 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.118082 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.092319 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.059324 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2406 %
Double Excitation Contribution (+/-): 0.6072 % / 4.1522 %
||T1||/||T2|| : 4.4734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.353376 |
| 2 1 | 2 4 | 17 | | 0.904146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.104285 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079543 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.053969 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050315 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.052444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195183
Printed all double excitations greater than 0.043632
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184348 5.016361
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184343 5.016230
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.093714568624819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0485 %
Double Excitation Contribution (+/-): 0.6300 % / 4.3215 %
||T1||/||T2|| : 4.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.897601 |
| 2 1 | 2 4 | 17 | | -0.361337 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.111950 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.088305 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.056441 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194986
Printed all double excitations greater than 0.044504
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.367921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1842292042 5.0131316586
2 0.2962607805 8.0616659238
3 0.3648564856 9.9282500122
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.093828418495931
@@ 3 2 -105.981796842239106
@@ 3 3 -105.913201137076200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3611 %
Double Excitation Contribution : 17.6389 %
||T1||/||T2|| : 2.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.845338 |
| 3 1 | 2 4 | 17 | | -0.315710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084611 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.234249 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.181826 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.117189 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.102655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.181506
Printed all double excitations greater than 0.083997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2605 %
Double Excitation Contribution : 15.7395 %
||T1||/||T2|| : 2.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.309546 |
| 3 1 | 2 4 | 17 | | 0.860523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209233 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156666 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111663 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098121 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.093730 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.087288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.183587
Printed all double excitations greater than 0.079346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9190 %
Double Excitation Contribution : 15.0810 %
||T1||/||T2|| : 2.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.792516 |
| 1 3 | 2 1 | 24 | | -0.296058 |
| 1 3 | 3 1 | 25 | | -0.351107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.089661 |
| 3 1 1 1 | 1 7 1 4 | 1 43 | 1429 | 0.082059 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.205337 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.145468 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.111483 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.079927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.184303
Printed all double excitations greater than 0.077669
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= 0.364856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184266 5.014120
2 0.296286 8.062339
3 0.364879 9.928864
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.913178558779720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3970 %
Double Excitation Contribution : 17.6030 %
||T1||/||T2|| : 2.1635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.845507 |
| 3 1 | 2 4 | 17 | | -0.315819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084520 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.233900 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.181602 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.117035 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.102598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.181546
Printed all double excitations greater than 0.083912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2867 %
Double Excitation Contribution : 15.7133 %
||T1||/||T2|| : 2.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.309699 |
| 3 1 | 2 4 | 17 | | 0.860618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209013 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156521 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111578 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098075 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.093560 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.087230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.183616
Printed all double excitations greater than 0.079280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9486 %
Double Excitation Contribution : 15.0514 %
||T1||/||T2|| : 2.3757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.792650 |
| 1 3 | 2 1 | 24 | | -0.296101 |
| 1 3 | 3 1 | 25 | | -0.351175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.089607 |
| 3 1 1 1 | 1 7 1 4 | 1 43 | 1429 | 0.081981 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.205020 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.145254 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.111338 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.079867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.184335
Printed all double excitations greater than 0.077592
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= 0.296286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185011 5.034400
2 0.296804 8.076442
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= 0.296804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185000 5.034105
2 0.296796 8.076239
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.981261293033526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1541 %
Double Excitation Contribution : 16.8459 %
||T1||/||T2|| : 2.2218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.849022 |
| 3 1 | 2 4 | 17 | | -0.318031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.082682 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.226407 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.176882 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.113337 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.182378
Printed all double excitations greater than 0.082087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8431 %
Double Excitation Contribution : 15.1569 %
||T1||/||T2|| : 2.3659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.312844 |
| 3 1 | 2 4 | 17 | | 0.862657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.204220 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.153359 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.109694 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.097265 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089904 |
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.086092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.184221
Printed all double excitations greater than 0.077864
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186032 5.062192
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186019 5.061848
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.092038139105668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1711 %
Double Excitation Contribution : 15.8289 %
||T1||/||T2|| : 2.3060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.853708 |
| 3 1 | 2 4 | 17 | | -0.320975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.080098 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.216176 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.170326 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.108277 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.099975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.183490
Printed all double excitations greater than 0.079571
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.360131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1828513640 4.9756387187
2 0.2926870281 7.9644191756
3 0.3603901090 9.8067137209
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.095206258727941
@@ 3 2 -105.985370594586442
@@ 3 3 -105.917667513735196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4048 %
Double Excitation Contribution (+/-): 0.6953 % / 4.8999 %
||T1||/||T2|| : 4.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.895931 |
| 3 1 | 2 4 | 17 | | -0.357180 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.122623 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.095251 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061453 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.054639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0421 %
Double Excitation Contribution (+/-): 0.6290 % / 4.3289 %
||T1||/||T2|| : 4.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.350566 |
| 3 1 | 2 4 | 17 | | 0.904127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2339 %
Double Excitation Contribution (+/-): 0.9000 % / 3.8661 %
||T1||/||T2|| : 4.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.820710 |
| 1 3 | 2 1 | 24 | | -0.341117 |
| 1 3 | 3 1 | 25 | | -0.376971 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.105108 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.071239 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.055997 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.049395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043663
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= 0.360390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182854 4.975697
2 0.292689 7.964472
3 0.360392 9.806768
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 -105.917665514304801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4048 %
Double Excitation Contribution (+/-): 0.6953 % / 4.8999 %
||T1||/||T2|| : 4.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.895931 |
| 3 1 | 2 4 | 17 | | -0.357181 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.122623 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.095251 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061453 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.054639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0421 %
Double Excitation Contribution (+/-): 0.6290 % / 4.3289 %
||T1||/||T2|| : 4.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.350569 |
| 3 1 | 2 4 | 17 | | 0.904125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2340 %
Double Excitation Contribution (+/-): 0.9000 % / 3.8661 %
||T1||/||T2|| : 4.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.820710 |
| 1 3 | 2 1 | 24 | | -0.341117 |
| 1 3 | 3 1 | 25 | | -0.376971 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.105108 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.071239 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.055997 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.049395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043663
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= 0.292689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183490 4.993004
2 0.293168 7.977518
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= 0.293168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183493 4.993111
2 0.293172 7.977613
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.984885748351530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6823 %
Double Excitation Contribution (+/-): 0.6674 % / 4.6503 %
||T1||/||T2|| : 4.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.896665 |
| 3 1 | 2 4 | 17 | | -0.358979 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.118082 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.092319 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.059324 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2406 %
Double Excitation Contribution (+/-): 0.6072 % / 4.1522 %
||T1||/||T2|| : 4.4734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.353376 |
| 3 1 | 2 4 | 17 | | 0.904146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.104285 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079543 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.053969 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050315 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.052444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195183
Printed all double excitations greater than 0.043632
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184348 5.016361
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184343 5.016230
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.093714568624819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0485 %
Double Excitation Contribution (+/-): 0.6300 % / 4.3215 %
||T1||/||T2|| : 4.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.897601 |
| 3 1 | 2 4 | 17 | | -0.361337 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.111950 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.088305 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.056441 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194986
Printed all double excitations greater than 0.044504
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.452225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4108672198 11.1802657778
2 0.4373400122 11.9006271011
3 0.4391250152 11.9491995061
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.867190402891794
@@ 4 2 -105.840717610559665
@@ 4 3 -105.838932607467385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4905 %
Double Excitation Contribution : 15.5095 %
||T1||/||T2|| : 2.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.917058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.223509 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.171160 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.083187 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.083187 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.113085 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.183837
Printed all double excitations greater than 0.078764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4447 %
Double Excitation Contribution : 19.5553 %
||T1||/||T2|| : 2.0282
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 | 14 | | 0.596655 |
| 2 3 | 2 1 | 15 | | -0.197994 |
| 3 2 | 1 1 | 9 | | 0.596655 |
| 3 2 | 2 1 | 10 | | -0.197994 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096259 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.190961 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.133765 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.096259 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.190961 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.133765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.179382
Printed all double excitations greater than 0.088443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4857 %
Double Excitation Contribution : 19.5143 %
||T1||/||T2|| : 2.0309
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 | 14 | | 0.599549 |
| 2 3 | 2 1 | 15 | | -0.196704 |
| 3 2 | 1 1 | 9 | | -0.599549 |
| 3 2 | 2 1 | 10 | | 0.196704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096929 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.192212 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.134611 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | -0.096929 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.192212 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.134611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.179428
Printed all double excitations greater than 0.088350
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= 0.439125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410952 11.182573
2 0.437658 11.909281
3 0.439447 11.957950
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= 0.439447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410947 11.182450
2 0.437651 11.909079
3 0.439439 11.957741
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.838618723706716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5974 %
Double Excitation Contribution : 15.4026 %
||T1||/||T2|| : 2.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.917675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.222395 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.170462 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082932 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082932 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.112602 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.183954
Printed all double excitations greater than 0.078492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7674 %
Double Excitation Contribution : 19.2326 %
||T1||/||T2|| : 2.0493
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 | 14 | | 0.597814 |
| 2 3 | 2 1 | 15 | | -0.198712 |
| 3 2 | 1 1 | 9 | | 0.597814 |
| 3 2 | 2 1 | 10 | | -0.198712 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095125 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.188612 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.132498 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.095125 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.188612 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.132498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.179741
Printed all double excitations greater than 0.087710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8137 %
Double Excitation Contribution : 19.1863 %
||T1||/||T2|| : 2.0523
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 | 14 | | 0.600645 |
| 2 3 | 2 1 | 15 | | -0.197392 |
| 3 2 | 1 1 | 9 | | -0.600645 |
| 3 2 | 2 1 | 10 | | 0.197392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095777 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.189827 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.133322 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | -0.095777 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.189827 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.133322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.179793
Printed all double excitations greater than 0.087604
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= 0.437651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410967 11.182986
2 0.437691 11.910181
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.840366494504281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6082 %
Double Excitation Contribution : 15.3918 %
||T1||/||T2|| : 2.3446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.917739 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.222301 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.170400 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082900 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082900 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.112558 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.183965
Printed all double excitations greater than 0.078465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8086 %
Double Excitation Contribution : 19.1914 %
||T1||/||T2|| : 2.0520
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 | 14 | | 0.597968 |
| 2 3 | 2 1 | 15 | | -0.198790 |
| 3 2 | 1 1 | 9 | | 0.597968 |
| 3 2 | 2 1 | 10 | | -0.198790 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095002 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.188315 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.132335 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.095002 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.188315 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.132335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.179787
Printed all double excitations greater than 0.087616
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411131 11.187445
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411129 11.187386
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.866928737947845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8190 %
Double Excitation Contribution : 15.1810 %
||T1||/||T2|| : 2.3637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.918950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.220083 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.168993 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082396 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082396 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.111608 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.104681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.184194
Printed all double excitations greater than 0.077926
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.451625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4121236969 11.2144562591
2 0.4348274872 11.8322578197
3 0.4385146639 11.9325910015
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.865933925785200
@@ 4 2 -105.843230135495233
@@ 4 3 -105.839542958796443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9425 %
Double Excitation Contribution (+/-): 0.6823 % / 4.3752 %
||T1||/||T2|| : 4.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.970411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.118740 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.091050 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.045025 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.045025 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.060260 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3307 %
Double Excitation Contribution (+/-): 4.4307 % / 5.2386 %
||T1||/||T2|| : 3.0565
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 | 14 | | 0.621044 |
| 2 3 | 2 1 | 15 | | -0.228825 |
| 3 2 | 1 1 | 9 | | 0.621044 |
| 3 2 | 2 1 | 10 | | -0.228825 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.101529 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.098424 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.069310 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.069033 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.101529 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.098424 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.069310 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.069033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190085
Printed all double excitations greater than 0.062191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9558 %
Double Excitation Contribution (+/-): 4.6431 % / 5.4011 %
||T1||/||T2|| : 2.9927
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 | 14 | | 0.632149 |
| 2 3 | 2 1 | 15 | | -0.212284 |
| 3 2 | 1 1 | 9 | | -0.632149 |
| 3 2 | 2 1 | 10 | | 0.212284 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.104477 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.100815 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.071344 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.070704 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.104477 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.100815 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.071344 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.070704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.189690
Printed all double excitations greater than 0.063385
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= 0.438515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412213 11.216896
2 0.435124 11.840314
3 0.438833 11.941264
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= 0.438833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412216 11.216967
2 0.435118 11.840166
3 0.438833 11.941266
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.839224176011925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9841 %
Double Excitation Contribution (+/-): 0.6757 % / 4.3401 %
||T1||/||T2|| : 4.3516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.970697 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.118098 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.090637 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044862 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044862 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059987 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5328 %
Double Excitation Contribution (+/-): 4.3204 % / 5.1468 %
||T1||/||T2|| : 3.0924
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 | 14 | | 0.621751 |
| 2 3 | 2 1 | 15 | | -0.229550 |
| 3 2 | 1 1 | 9 | | 0.621751 |
| 3 2 | 2 1 | 10 | | -0.229550 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.099968 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.097192 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.068462 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.068359 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.099968 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.097192 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.068462 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.068359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190297
Printed all double excitations greater than 0.061538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1751 %
Double Excitation Contribution (+/-): 4.5213 % / 5.3037 %
||T1||/||T2|| : 3.0296
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 | 14 | | 0.632786 |
| 2 3 | 2 1 | 15 | | -0.212836 |
| 3 2 | 1 1 | 9 | | -0.632786 |
| 3 2 | 2 1 | 10 | | 0.212836 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.102804 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.099506 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.070427 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.069981 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.102804 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.099506 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.070427 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.069981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.189921
Printed all double excitations greater than 0.062690
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= 0.435118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412236 11.217510
2 0.435196 11.842292
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.842861386782047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9955 %
Double Excitation Contribution (+/-): 0.6742 % / 4.3303 %
||T1||/||T2|| : 4.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.970775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.117902 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.090512 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044833 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044833 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059884 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194931
Printed all double excitations greater than 0.044742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5880 %
Double Excitation Contribution (+/-): 4.2909 % / 5.1211 %
||T1||/||T2|| : 3.1024
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 | 14 | | 0.621963 |
| 2 3 | 2 1 | 15 | | -0.229706 |
| 3 2 | 1 1 | 9 | | 0.621963 |
| 3 2 | 2 1 | 10 | | -0.229706 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.099540 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.096843 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.068231 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.068168 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.099540 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.096843 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.068231 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.068168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190355
Printed all double excitations greater than 0.061358
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412374 11.221257
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412375 11.221288
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.865682882144171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0642 %
Double Excitation Contribution (+/-): 0.6652 % / 4.2706 %
||T1||/||T2|| : 4.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.971127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.116737 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.089762 |
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044580 |
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044580 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059346 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044433
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.0502443020
Total MP2 energy: -106.2701066241
Total CC2 energy: -106.2874284529
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0916889 | 2.49498 | 20123.395 | 83.95 |
| ^1A1 | 2 | 0.1650201 | 4.49042 | 36217.720 | 86.35 |
| ^1A1 | 3 | 0.2145313 | 5.83769 | 47084.175 | 83.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0837810 | 2.27980 | 18387.814 | 97.73 |
| ^3A1 | 2 | 0.1633835 | 4.44589 | 35858.540 | 95.36 |
| ^3A1 | 3 | 0.2146614 | 5.84123 | 47112.735 | 94.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1500517 | 4.08311 | 32932.531 | 82.64 |
| ^1B1 | 2 | 0.2721972 | 7.40686 | 59740.383 | 85.27 |
| ^1B1 | 3 | 0.3408310 | 9.27448 | 74803.762 | 86.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1512113 | 4.11467 | 33187.045 | 94.84 |
| ^3B1 | 2 | 0.2700957 | 7.34968 | 59279.159 | 95.73 |
| ^3B1 | 3 | 0.3385473 | 9.21234 | 74302.537 | 96.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1500517 | 4.08311 | 32932.531 | 82.64 |
| ^1B2 | 2 | 0.2721972 | 7.40686 | 59740.383 | 85.27 |
| ^1B2 | 3 | 0.3408310 | 9.27448 | 74803.762 | 86.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1512113 | 4.11467 | 33187.045 | 94.84 |
| ^3B2 | 2 | 0.2700957 | 7.34968 | 59279.159 | 95.73 |
| ^3B2 | 3 | 0.3385473 | 9.21234 | 74302.537 | 96.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3879021 | 10.55535 | 85134.678 | 86.13 |
| ^1A2 | 2 | 0.3945314 | 10.73575 | 86589.640 | 85.13 |
| ^1A2 | 3 | 0.3959365 | 10.77398 | 86898.022 | 85.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3895539 | 10.60030 | 85497.206 | 95.47 |
| ^3A2 | 2 | 0.3937508 | 10.71450 | 86418.302 | 93.60 |
| ^3A2 | 3 | 0.3958998 | 10.77298 | 86889.957 | 93.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1957395198
2 ^1A1 -106.1224083771
3 ^1A1 -106.0728971657
1 ^3A1 -106.2036474052
2 ^3A1 -106.1240449217
3 ^3A1 -106.0727670365
1 ^1B1 -106.1373767982
2 ^1B1 -106.0152312387
3 ^1B1 -105.9465974329
1 ^3B1 -106.1362171478
2 ^3B1 -106.0173327292
3 ^3B1 -105.9488811803
1 ^1B2 -106.1373767982
2 ^1B2 -106.0152312387
3 ^1B2 -105.9465974329
1 ^3B2 -106.1362171478
2 ^3B2 -106.0173327292
3 ^3B2 -105.9488811803
1 ^1A2 -105.8995263145
2 ^1A2 -105.8928970194
3 ^1A2 -105.8914919299
1 ^3A2 -105.8978745134
2 ^3A2 -105.8936776947
3 ^3A2 -105.8915286737
Total SCF energy: -106.0502443020
Total RSTAR energy: -106.2874284529
Total CCSD energy: -106.2696429350
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1209792 | 3.29201 | 26551.857 | 92.42 |
| ^1A1 | 2 | 0.2048487 | 5.57422 | 44959.091 | 93.97 |
| ^1A1 | 3 | 0.2615270 | 7.11651 | 57398.539 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0921358 | 2.50714 | 20221.470 | 98.58 |
| ^3A1 | 2 | 0.1958450 | 5.32921 | 42983.019 | 98.05 |
| ^3A1 | 3 | 0.2578019 | 7.01515 | 56580.973 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1900111 | 5.17047 | 41702.620 | 93.06 |
| ^1B1 | 2 | 0.2996704 | 8.15445 | 65770.049 | 93.17 |
| ^1B1 | 3 | 0.3679207 | 10.01163 | 80749.267 | 93.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1867673 | 5.08220 | 40990.680 | 97.96 |
| ^3B1 | 2 | 0.2950943 | 8.02992 | 64765.707 | 97.99 |
| ^3B1 | 3 | 0.3601306 | 9.79965 | 79039.540 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1900111 | 5.17047 | 41702.620 | 93.06 |
| ^1B2 | 2 | 0.2996704 | 8.15445 | 65770.049 | 93.17 |
| ^1B2 | 3 | 0.3679207 | 10.01163 | 80749.267 | 93.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1867673 | 5.08220 | 40990.680 | 97.96 |
| ^3B2 | 2 | 0.2950943 | 8.02992 | 64765.707 | 97.99 |
| ^3B2 | 3 | 0.3601306 | 9.79965 | 79039.540 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4129216 | 11.23617 | 90625.821 | 93.25 |
| ^1A2 | 2 | 0.4505148 | 12.25913 | 98876.561 | 94.62 |
| ^1A2 | 3 | 0.4522246 | 12.30566 | 99251.827 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4137974 | 11.26000 | 90818.026 | 97.97 |
| ^3A2 | 2 | 0.4464840 | 12.14945 | 97991.915 | 98.11 |
| ^3A2 | 3 | 0.4516247 | 12.28933 | 99120.168 | 98.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1486637722
2 ^1A1 -106.0647942397
3 ^1A1 -106.0081159453
1 ^3A1 -106.1775071353
2 ^3A1 -106.0737978891
3 ^3A1 -106.0118410515
1 ^1B1 -106.0796318174
2 ^1B1 -105.9699725385
3 ^1B1 -105.9017222020
1 ^3B1 -106.0828756543
2 ^3B1 -105.9745486601
3 ^3B1 -105.9095122880
1 ^1B2 -106.0796318174
2 ^1B2 -105.9699725385
3 ^1B2 -105.9017222020
1 ^3B2 -106.0828756543
2 ^3B2 -105.9745486601
3 ^3B2 -105.9095122880
1 ^1A2 -105.8567213066
2 ^1A2 -105.8191281721
3 ^1A2 -105.8174183319
1 ^3A2 -105.8558455565
2 ^3A2 -105.8231589163
3 ^3A2 -105.8180182152
Total SCF energy: -106.0502443020
Total RSTAR energy: -106.2696429350
Total CC3 energy: -106.2780576227
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1147762 | 3.12322 | 25190.462 | 83.10 |
| ^1A1 | 2 | 0.2003046 | 5.45057 | 43961.775 | 86.50 |
| ^1A1 | 3 | 0.2547216 | 6.93133 | 55904.933 | 85.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0979358 | 2.66497 | 21494.417 | 97.56 |
| ^3A1 | 2 | 0.1951238 | 5.30959 | 42824.725 | 95.20 |
| ^3A1 | 3 | 0.2528500 | 6.88040 | 55494.151 | 94.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1860195 | 5.06185 | 40826.557 | 84.17 |
| ^1B1 | 2 | 0.2967963 | 8.07624 | 65139.264 | 84.84 |
| ^1B1 | 3 | 0.3648791 | 9.92886 | 80081.697 | 84.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1843431 | 5.01623 | 40458.623 | 95.05 |
| ^3B1 | 2 | 0.2931719 | 7.97761 | 64343.788 | 95.24 |
| ^3B1 | 3 | 0.3603921 | 9.80677 | 79096.924 | 95.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1860195 | 5.06185 | 40826.557 | 84.17 |
| ^1B2 | 2 | 0.2967963 | 8.07624 | 65139.264 | 84.84 |
| ^1B2 | 3 | 0.3648791 | 9.92886 | 80081.697 | 84.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1843431 | 5.01623 | 40458.623 | 95.05 |
| ^3B2 | 2 | 0.2931719 | 7.97761 | 64343.788 | 95.24 |
| ^3B2 | 3 | 0.3603921 | 9.80677 | 79096.924 | 95.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4111289 | 11.18739 | 90232.360 | 84.82 |
| ^1A2 | 2 | 0.4376911 | 11.91018 | 96062.098 | 80.81 |
| ^1A2 | 3 | 0.4394389 | 11.95774 | 96445.689 | 80.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4123747 | 11.22129 | 90505.793 | 95.06 |
| ^3A2 | 2 | 0.4351962 | 11.84229 | 95514.533 | 90.59 |
| ^3A2 | 3 | 0.4388334 | 11.94127 | 96312.808 | 90.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1632814335
2 ^1A1 -106.0777530377
3 ^1A1 -106.0233360030
1 ^3A1 -106.1801218530
2 ^3A1 -106.0829338144
3 ^3A1 -106.0252076633
1 ^1B1 -106.0920381391
2 ^1B1 -105.9812612930
3 ^1B1 -105.9131785588
1 ^3B1 -106.0937145686
2 ^3B1 -105.9848857484
3 ^3B1 -105.9176655143
1 ^1B2 -106.0920381391
2 ^1B2 -105.9812612930
3 ^1B2 -105.9131785588
1 ^3B2 -106.0937145686
2 ^3B2 -105.9848857484
3 ^3B2 -105.9176655143
1 ^1A2 -105.8669287379
2 ^1A2 -105.8403664945
3 ^1A2 -105.8386187237
1 ^3A2 -105.8656828821
2 ^3A2 -105.8428613868
3 ^3A2 -105.8392241760
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1286.706 183.831
Date and time (Linux) : Wed Oct 9 16:41:27 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 27 seconds
Total wall time used in DALTON: 3 minutes 4 seconds
Date and time (Linux) : Wed Oct 9 16:41:27 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink