loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/LIH/TZ/lih_lih-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8531 lines
361 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

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

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:22:08 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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
----------------------------
3 : 0.00000000 0.00000000 -0.16328518 Isotope 1
1 : 0.00000000 0.00000000 1.13671482 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
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1632851768
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ 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: H Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.417044 0.000000 1.000000 0.000000
IC 0.417044 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1211811.11 MHz ( 40.421667 cm-1)
@ Nuclear repulsion energy : 2.307692307692 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
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 0.64685929 1.64415222 5.48430147
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.07 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: 4 1 1 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
-2.584574 -0.495387 -0.153253 -0.070786
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:22:08 2019
Host name : nazare086.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 4
@ 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 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 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 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.11 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.52973941049 1.32D+00 -7.53D+00 2 0 0 0
Virial theorem: -V/T = 1.825661
@ MULPOP Li 0.42; H -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.59498908905 2.50D-01 -6.52D-02 2 0 0 0
Virial theorem: -V/T = 1.873334
@ MULPOP Li -0.25; H 0.25;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.60319697424 7.31D-02 -8.21D-03 2 0 0 0
Virial theorem: -V/T = 1.878317
@ MULPOP Li -0.38; H 0.38;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.60532902335 3.11D-02 -2.13D-03 2 0 0 0
Virial theorem: -V/T = 1.879802
@ MULPOP Li -0.35; H 0.35;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.60599925307 7.52D-03 -6.70D-04 2 0 0 0
Virial theorem: -V/T = 1.880375
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 6 -7.60605148054 1.35D-03 -5.22D-05 2 0 0 0
Virial theorem: -V/T = 1.880437
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 7 -7.60605302611 1.41D-04 -1.55D-06 2 0 0 0
Virial theorem: -V/T = 1.880461
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 8 -7.60605303337 1.92D-05 -7.26D-09 2 0 0 0
Virial theorem: -V/T = 1.880460
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 9 -7.60605303346 1.88D-06 -8.67D-11 2 0 0 0
Virial theorem: -V/T = 1.880461
@ MULPOP Li -0.33; H 0.33;
-----------------------------------------------------------------------------
@ 10 -7.60605303346 4.77D-07 -1.33D-12 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.606053033457 4.77D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.55746674 -0.29888142 0.00426303 0.06234851 0.10435986
0.21181329 0.23538243 0.23747591 0.37413872 0.56919703
0.64938799 0.73077263 0.74779232 0.78575691 1.07888953
1.28998486 1.88496803 2.10312932 2.36431554 3.67813279
4.62734683 4.85742536
2 B1 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697
0.75032505 0.76650344 0.92608788 1.77855311 3.68954980
4.63174399
3 B2 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697
0.75032505 0.76650344 0.92608788 1.77855311 3.68954980
4.63174399
4 A2 0.23538243 0.73077263 0.78575691 3.67813279
E(LUMO) : 0.00426303 au (symmetry 1)
- E(HOMO) : -0.29888142 au (symmetry 1)
------------------------------------------
gap : 0.30314445 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.215 0.027
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.606053033457
@ Nuclear repulsion: 2.307692307692
@ Electronic energy: -9.913745341150
@ Final gradient norm: 0.000000477422
Date and time (Linux) : Wed Oct 9 17:22:08 2019
Host name : nazare086.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 1.0213 0.0694 -0.0698 0.0289 0.2212 0.0161 -0.0000
2 Li :s 0.1863 1.9282 -0.2087 0.2391 1.8660 0.0877 -0.0000
3 Li :s -0.0600 -0.4422 0.3567 3.7318 -0.1550 1.8014 -0.0000
4 Li :s -0.0944 -0.9063 1.3042 -1.0308 -3.5428 0.4169 0.0000
5 Li :pz 0.0150 1.5844 -0.2381 0.8319 -2.0205 0.1266 0.0000
6 Li :pz -0.0048 -0.6753 0.1078 1.3730 0.4203 -0.1994 -0.0000
7 Li :pz -0.0061 -0.6162 -0.4379 -1.8107 1.1477 0.2665 -0.0000
8 Li :dxx -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 0.1252
9 Li :dyy -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 -0.1252
10 Li :dzz -0.0020 0.0154 0.0069 0.0773 0.0242 0.0479 -0.0000
11 Li :dxx -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 -0.5840
12 Li :dyy -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 0.5840
13 Li :dzz -0.0039 -0.0265 -0.0399 0.2202 0.5729 0.7163 -0.0000
14 Li :fxxz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 0.0257
15 Li :fyyz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 -0.0257
16 Li :fzzz 0.0004 -0.0022 0.0060 0.0918 0.0594 0.1709 -0.0000
17 H :s 0.2151 0.9519 -0.1702 0.0668 -0.1054 0.3374 0.0000
18 H :s -0.1073 -0.2460 -0.0253 0.5620 0.8271 0.6518 -0.0000
19 H :s -0.1028 -0.3844 -0.4005 -4.2864 -0.4676 -4.0277 0.0000
20 H :pz -0.0164 -0.0107 0.0076 0.0030 -0.0105 -0.0042 0.0000
21 H :pz 0.0059 -0.0255 0.0293 -0.1063 -0.2079 -0.1673 0.0000
22 H :dxx -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 -0.0061
23 H :dyy -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 0.0061
24 H :dzz 0.0023 0.0106 -0.0051 -0.0102 0.0096 0.0178 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0733 -0.4839 0.1310 -0.1500 0.0000
2 Li :s -0.5827 -1.5100 0.3628 -0.9153 0.0000
3 Li :s 13.2366 2.3382 -22.8773 5.1994 -0.0000
4 Li :s -0.3195 3.1493 0.0174 0.2215 -0.0000
5 Li :pz -0.0814 2.9186 -4.7300 4.2805 0.0000
6 Li :pz 4.6998 -1.3425 -2.3378 -0.6792 -0.0000
7 Li :pz -1.1205 -1.2302 2.4744 -2.0228 -0.0000
8 Li :dxx 0.3523 -0.2761 -0.8943 -0.6592 0.6291
9 Li :dyy 0.3523 -0.2761 -0.8943 -0.6592 -0.6291
10 Li :dzz 0.2376 0.0323 -0.4450 0.3518 -0.0000
11 Li :dxx -0.6859 -0.9619 1.2714 0.0144 -0.4034
12 Li :dyy -0.6859 -0.9619 1.2714 0.0144 0.4034
13 Li :dzz 0.7163 -1.2439 -0.7451 -0.4690 -0.0000
14 Li :fxxz 0.2666 -0.1873 -0.7300 -0.1707 -0.2546
15 Li :fyyz 0.2666 -0.1873 -0.7300 -0.1707 0.2546
16 Li :fzzz 0.3120 -0.1901 -0.7447 -0.2286 -0.0000
17 H :s -0.9042 0.4159 0.5292 0.0971 0.0000
18 H :s 2.0881 -2.1970 -4.0568 -0.2214 -0.0000
19 H :s -14.5854 1.8044 27.9951 -3.0407 0.0000
20 H :pz 0.0319 0.0292 -0.0387 0.0092 -0.0000
21 H :pz -0.2621 0.5032 0.5842 0.3294 0.0000
22 H :dxx -0.0391 0.0354 0.0580 -0.0505 0.0006
23 H :dyy -0.0391 0.0354 0.0580 -0.0505 -0.0006
24 H :dzz -0.0469 -0.0184 0.0721 -0.0773 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000
2 Li :px -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 0.0000
3 Li :px 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000
4 Li :dxz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000
5 Li :dxz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000
6 Li :fxxx 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041
7 Li :fxyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124
8 Li :fxzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000
9 H :px 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000
10 H :px -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 0.0000
11 H :dxz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000
Orbital 8 9 10
1 Li :px -5.3468 13.5867 3.4835
2 Li :px 1.2689 -7.1559 -1.3757
3 Li :px 2.4888 -5.1968 -1.4627
4 Li :dxz 0.1770 2.0286 0.0060
5 Li :dxz -0.0632 -0.5943 -0.0577
6 Li :fxxx 0.4233 -0.3095 -0.1558
7 Li :fxyy 0.4233 -0.3095 -0.1558
8 Li :fxzz 0.4720 0.1823 -0.2649
9 H :px 0.0114 0.0850 -0.5912
10 H :px -0.1188 -3.2652 0.1668
11 H :dxz -0.0228 0.1130 1.0265
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000
2 Li :py -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 -0.0000
3 Li :py 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000
4 Li :dyz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000
5 Li :dyz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000
6 Li :fxxy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124
7 Li :fyyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041
8 Li :fyzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000
9 H :py 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000
10 H :py -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 -0.0000
11 H :dyz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000
Orbital 8 9 10
1 Li :py -5.3468 13.5867 3.4835
2 Li :py 1.2689 -7.1559 -1.3757
3 Li :py 2.4888 -5.1968 -1.4627
4 Li :dyz 0.1770 2.0286 0.0060
5 Li :dyz -0.0632 -0.5943 -0.0577
6 Li :fxxy 0.4233 -0.3095 -0.1558
7 Li :fyyy 0.4233 -0.3095 -0.1558
8 Li :fyzz 0.4720 0.1823 -0.2649
9 H :py 0.0114 0.0850 -0.5912
10 H :py -0.1188 -3.2652 0.1668
11 H :dyz -0.0228 0.1130 1.0265
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2505 -1.2582 -0.7434 -0.3811
2 Li :dxy 1.1680 0.8068 0.4175 0.1827
3 Li :fxyz -0.0514 0.5091 -0.8662 -0.2057
4 H :dxy 0.0123 -0.0012 0.0329 1.0662
Total CPU time used in SIRIUS : 0.28 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 17:22:08 2019
Host name : nazare086.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 : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.6575089819546021
Iter. 1: Coupled cluster CC2 energy : -7.6575057535567366
Iter. 2: Coupled cluster CC2 energy : -7.6576676986498260
Iter. 3: Coupled cluster CC2 energy : -7.6576716692656897
Iter. 4: Coupled cluster CC2 energy : -7.6576681016293868
Iter. 5: Coupled cluster CC2 energy : -7.6576693564345026
Iter. 6: Coupled cluster CC2 energy : -7.6576692932249628
Iter. 7: Coupled cluster CC2 energy : -7.6576692335323644
Iter. 8: Coupled cluster CC2 energy : -7.6576692352352929
CC2 energy converged to within 0.10D-07 is -7.657669235235
Final 2-norm of the CC vector function: 8.68722151D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6060530335
Total MP2 energy: -7.6575089820
Total CC2 energy: -7.6576692352
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1112943664 3.0284737651
2 0.2277030763 6.1961158941
3 0.2394895402 6.5168418933
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.546374868813353
@@ 1 2 -7.429966158967471
@@ 1 3 -7.418179695009550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8773 %
Double Excitation Contribution : 3.1227 %
||T1||/||T2|| : 5.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.859926 |
| 1 1 | 2 2 | 24 | | -0.228388 |
| 1 1 | 3 2 | 25 | | 0.382714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.064284 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082354 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.066787 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.058345 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.036661 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.051167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7739 %
Double Excitation Contribution : 4.2261 %
||T1||/||T2|| : 4.7605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.921412 |
| 1 1 | 3 2 | 25 | | 0.239056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053504 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.098304 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.050854 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.061455 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.102774 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.048759 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.053903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5931 %
Double Excitation Contribution : 4.4069 %
||T1||/||T2|| : 4.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.439355 |
| 1 1 | 3 2 | 25 | | 0.834264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.053943 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.049428 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083019 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.049910 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.077319 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.063949 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071663 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.055716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041985
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0898628405 2.4452922795
2 0.2024760139 5.5096526083
3 0.2393173440 6.5121561956
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.567806394719633
@@ 1 2 -7.455193221306097
@@ 1 3 -7.418351891237032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5382 %
Double Excitation Contribution (+/-): 0.0119 % / 0.4499 %
||T1||/||T2|| : 14.6817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.816766 |
| 1 1 | 2 2 | 24 | | -0.358268 |
| 1 1 | 3 2 | 25 | | 0.318777 |
| 1 1 | 6 2 | 28 | | 0.205459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.021869 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.025904 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025762 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.017112 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.025615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2175 %
Double Excitation Contribution (+/-): 0.0067 % / 0.7758 %
||T1||/||T2|| : 11.2604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.308239 |
| 1 1 | 2 2 | 24 | | 0.774355 |
| 1 1 | 3 2 | 25 | | 0.366286 |
| 1 1 | 6 2 | 28 | | -0.344042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048245 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.018337 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.022228 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022932 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.029302 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.018820 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.024610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9304 %
Double Excitation Contribution (+/-): 0.0098 % / 1.0598 %
||T1||/||T2|| : 9.6173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.461124 |
| 1 1 | 3 2 | 25 | | 0.833860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040228 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.026383 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025095 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031396 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040501 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032288 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.035317 |
| 1 1 1 1 | 7 3 2 2 | 29 25 | (-) 431 | 0.020739 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020684
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1605165720 4.3678781137
2 0.2485312990 6.7628806653
3 0.3313297246 9.0159404360
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.497152663200635
@@ 2 2 -7.409137936234045
@@ 2 3 -7.326339510646737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6308 %
Double Excitation Contribution : 4.3692 %
||T1||/||T2|| : 4.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.774187 |
| 2 1 | 2 2 | 13 | | -0.569048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074129 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079122 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068077 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.069237 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.053060 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.049983 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044650 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4375 %
Double Excitation Contribution : 4.5625 %
||T1||/||T2|| : 4.5736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.587380 |
| 2 1 | 2 2 | 13 | | 0.742678 |
| 2 1 | 4 2 | 15 | | 0.232077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062957 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.080110 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.047227 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070051 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059243 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.063790 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.060402 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.061187 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.053146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195384
Printed all double excitations greater than 0.042720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8266 %
Double Excitation Contribution : 4.1734 %
||T1||/||T2|| : 4.7918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.967750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.064176 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086727 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.066035 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.099219 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.052895 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.063051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040858
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1307388809 3.5575859183
2 0.2384528559 6.4886322768
3 0.3147621338 8.5651133586
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.526930354373189
@@ 2 2 -7.419216379375659
@@ 2 3 -7.342907101397441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5209 %
Double Excitation Contribution (+/-): 0.0086 % / 0.4705 %
||T1||/||T2|| : 14.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.656132 |
| 2 1 | 2 2 | 13 | | -0.655907 |
| 2 1 | 3 2 | 14 | | -0.251400 |
| 2 1 | 4 2 | 15 | | -0.245244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019130 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.024751 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.019419 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024943 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014368 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.018677 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.015708 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013906 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.016336 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.014932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8648 %
Double Excitation Contribution (+/-): 0.0081 % / 1.1271 %
||T1||/||T2|| : 9.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.740290 |
| 2 1 | 2 2 | 13 | | 0.585790 |
| 2 1 | 4 2 | 15 | | 0.251467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036787 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044256 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033288 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043183 |
| 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.022696 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027634 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022431 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026758 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1877 %
Double Excitation Contribution (+/-): 0.0086 % / 0.8037 %
||T1||/||T2|| : 11.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.323773 |
| 2 1 | 3 2 | 14 | | 0.929492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.018972 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019268 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.034183 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036372 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030212 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032776 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.019620 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.027321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018026
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1605165720 4.3678781137
2 0.2485312990 6.7628806653
3 0.3313297246 9.0159404360
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.497152663200634
@@ 3 2 -7.409137936234051
@@ 3 3 -7.326339510646738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6308 %
Double Excitation Contribution : 4.3692 %
||T1||/||T2|| : 4.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.774187 |
| 3 1 | 2 2 | 13 | | -0.569048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074129 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079122 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068077 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.069237 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.053060 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.049983 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044650 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4375 %
Double Excitation Contribution : 4.5625 %
||T1||/||T2|| : 4.5736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.587380 |
| 3 1 | 2 2 | 13 | | 0.742678 |
| 3 1 | 4 2 | 15 | | 0.232077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062957 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.080110 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.047227 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070051 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059243 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.063790 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.060402 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.061187 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.053146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195384
Printed all double excitations greater than 0.042720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8266 %
Double Excitation Contribution : 4.1734 %
||T1||/||T2|| : 4.7918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.967750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.064176 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086727 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.066035 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.099219 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.052895 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.063051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040858
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1307388809 3.5575859183
2 0.2384528559 6.4886322768
3 0.3147621338 8.5651133586
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.526930354373189
@@ 3 2 -7.419216379375662
@@ 3 3 -7.342907101397442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5209 %
Double Excitation Contribution (+/-): 0.0086 % / 0.4705 %
||T1||/||T2|| : 14.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.656132 |
| 3 1 | 2 2 | 13 | | -0.655907 |
| 3 1 | 3 2 | 14 | | -0.251400 |
| 3 1 | 4 2 | 15 | | -0.245244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019130 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.024751 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.019419 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024943 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014368 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.018677 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.015708 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013906 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.016336 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.014932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8648 %
Double Excitation Contribution (+/-): 0.0081 % / 1.1271 %
||T1||/||T2|| : 9.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.740290 |
| 3 1 | 2 2 | 13 | | 0.585790 |
| 3 1 | 4 2 | 15 | | 0.251467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036787 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044256 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033288 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043183 |
| 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.022696 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027634 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022431 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026758 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1877 %
Double Excitation Contribution (+/-): 0.0086 % / 0.8037 %
||T1||/||T2|| : 11.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.323773 |
| 3 1 | 3 2 | 14 | | 0.929492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.018972 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019268 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.034183 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036372 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030212 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032776 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.019620 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.027321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018026
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245161959 8.8305348882
2 0.6713197885 18.2675406930
3 0.7442482758 20.2520257796
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.333153039364796
@@ 4 2 -6.986349446721119
@@ 4 3 -6.913420959464842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2386 %
Double Excitation Contribution : 4.7614 %
||T1||/||T2|| : 4.4724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.971984 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.082889 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.091031 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.084418 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083755 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.050397 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.063817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0761 %
Double Excitation Contribution : 99.9239 %
||T1||/||T2|| : 0.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.026879 |
| 4 1 | 3 2 | 7 | | 0.006086 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005519
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1186 %
Double Excitation Contribution : 26.8814 %
||T1||/||T2|| : 1.6493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.713218 |
| 4 1 | 3 2 | 7 | | 0.462886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.316214 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.316210 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.136613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.171019
Printed all double excitations greater than 0.103694
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3249882851 8.8433810889
2 0.6710597320 18.2604641953
3 0.7459593158 20.2985855460
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.332680950161871
@@ 4 2 -6.986609503236243
@@ 4 3 -6.911709919479251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1794 %
Double Excitation Contribution (+/-): 0.0082 % / 0.8124 %
||T1||/||T2|| : 10.9935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.990576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.034072 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040672 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033613 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.040346 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.021455 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8353 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1569 %
||T1||/||T2|| : 6.7228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.757620 |
| 4 1 | 3 2 | 7 | | 0.630475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.084573 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.084561 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.031277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029426
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.6576692352352929
Iter. 1: Coupled cluster CCSD energy : -7.6661730438800388
Iter. 2: Coupled cluster CCSD energy : -7.6698973256647527
Iter. 3: Coupled cluster CCSD energy : -7.6699368287274270
Iter. 4: Coupled cluster CCSD energy : -7.6699617803295057
Iter. 5: Coupled cluster CCSD energy : -7.6699812603450512
Iter. 6: Coupled cluster CCSD energy : -7.6699886446172423
Iter. 7: Coupled cluster CCSD energy : -7.6699916606577840
Iter. 8: Coupled cluster CCSD energy : -7.6699917054608209
Iter. 9: Coupled cluster CCSD energy : -7.6699916508407107
Iter. 10: Coupled cluster CCSD energy : -7.6699915595445436
Iter. 11: Coupled cluster CCSD energy : -7.6699915084167065
Iter. 12: Coupled cluster CCSD energy : -7.6699915327182380
Iter. 13: Coupled cluster CCSD energy : -7.6699915465002473
Iter. 14: Coupled cluster CCSD energy : -7.6699915477574301
CCSD energy converged to within 0.10D-07 is -7.669991547757
Final 2-norm of the CC vector function: 2.31205460D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6060530335
Total RSTAR energy: -7.6576692352
Total CCSD energy: -7.6699915478
+--------------------------------------------+
! 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: 1576
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 0.1048084033 2.8519817294
2 0.2203507925 5.9960500766
3 0.2352906670 6.4025847410
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.565183144503490
@@ 1 2 -7.449640755223829
@@ 1 3 -7.434700880749887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5891 %
Double Excitation Contribution : 8.4109 %
||T1||/||T2|| : 3.2999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.835222 |
| 1 1 | 2 2 | 24 | | -0.229284 |
| 1 1 | 3 2 | 25 | | 0.368970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096730 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.130069 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107905 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.113630 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.098542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.191404
Printed all double excitations greater than 0.058003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4360 %
Double Excitation Contribution : 9.5640 %
||T1||/||T2|| : 3.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.876530 |
| 1 1 | 3 2 | 25 | | 0.298775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.092911 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.124164 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.097124 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.165145 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190196
Printed all double excitations greater than 0.061851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4595 %
Double Excitation Contribution : 8.5405 %
||T1||/||T2|| : 3.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.437074 |
| 1 1 | 2 2 | 24 | | -0.203749 |
| 1 1 | 3 2 | 25 | | 0.795664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.062846 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.091313 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.076952 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102529 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090838 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.110558 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191269
Printed all double excitations greater than 0.058448
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.0896966498 2.4407699997
2 0.1993538981 5.4246955157
3 0.2343883571 6.3780316404
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.580294897971406
@@ 1 2 -7.470637649629531
@@ 1 3 -7.435603190620141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9007 %
Double Excitation Contribution (+/-): 0.0138 % / 1.0855 %
||T1||/||T2|| : 9.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.823634 |
| 1 1 | 2 2 | 24 | | -0.340565 |
| 1 1 | 3 2 | 25 | | 0.328625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032324 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036246 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044550 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024291 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0892 %
Double Excitation Contribution (+/-): 0.0060 % / 1.9048 %
||T1||/||T2|| : 7.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.258784 |
| 1 1 | 2 2 | 24 | | 0.789857 |
| 1 1 | 3 2 | 25 | | 0.365019 |
| 1 1 | 6 2 | 28 | | -0.341526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.068245 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040530 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.027977 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037130 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041498 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044709 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6105 %
Double Excitation Contribution (+/-): 0.0095 % / 2.3800 %
||T1||/||T2|| : 6.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.463641 |
| 1 1 | 3 2 | 25 | | 0.820490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.046625 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.050725 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034492 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047372 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035032 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053565 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046707 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.058034 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.048400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030916
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1525263035 4.1504518477
2 0.2434311389 6.6240982504
3 0.3218976835 8.7592815429
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.517465244218353
@@ 2 2 -7.426560408816973
@@ 2 3 -7.348093864225858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8983 %
Double Excitation Contribution : 10.1017 %
||T1||/||T2|| : 2.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.741902 |
| 2 1 | 2 2 | 13 | | -0.560621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.101725 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105810 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.092440 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113627 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095006 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.082678 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.079196 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075505 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076717 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.189629
Printed all double excitations greater than 0.063566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6533 %
Double Excitation Contribution : 9.3467 %
||T1||/||T2|| : 3.1143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.586824 |
| 2 1 | 2 2 | 13 | | 0.712790 |
| 2 1 | 4 2 | 15 | | 0.223521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074473 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.088008 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.066008 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101991 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.075178 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.092627 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091454 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087547 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099438 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.089600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.190424
Printed all double excitations greater than 0.061145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7790 %
Double Excitation Contribution : 10.2210 %
||T1||/||T2|| : 2.9637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.932095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.114863 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.135449 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107118 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.162463 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.119898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063941
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1283244034 3.4918846437
2 0.2342706715 6.3748292512
3 0.3083032054 8.3893569757
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.541667144383823
@@ 2 2 -7.435720876263204
@@ 2 3 -7.361688342343716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4581 %
Double Excitation Contribution (+/-): 0.0096 % / 1.5324 %
||T1||/||T2|| : 7.9908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.663837 |
| 2 1 | 2 2 | 13 | | -0.647974 |
| 2 1 | 3 2 | 14 | | -0.243776 |
| 2 1 | 4 2 | 15 | | -0.234031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035889 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040346 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033336 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044901 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036464 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029257 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033301 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027635 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035303 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6341 %
Double Excitation Contribution (+/-): 0.0075 % / 2.3584 %
||T1||/||T2|| : 6.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.719831 |
| 2 1 | 2 2 | 13 | | 0.600183 |
| 2 1 | 4 2 | 15 | | 0.255750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.049282 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.053730 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045381 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.063276 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050267 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033126 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037147 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7268 %
Double Excitation Contribution (+/-): 0.0080 % / 2.2652 %
||T1||/||T2|| : 6.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.302831 |
| 2 1 | 3 2 | 14 | | 0.928869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.060911 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059876 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049731 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.062969 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030155
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1525263035 4.1504518477
2 0.2434311389 6.6240982504
3 0.3218976835 8.7592815429
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.517465244218353
@@ 3 2 -7.426560408816968
@@ 3 3 -7.348093864225858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8983 %
Double Excitation Contribution : 10.1017 %
||T1||/||T2|| : 2.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.741902 |
| 3 1 | 2 2 | 13 | | -0.560621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.101725 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105810 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.092440 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113627 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095006 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.082678 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.079196 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075505 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076717 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.189629
Printed all double excitations greater than 0.063566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6533 %
Double Excitation Contribution : 9.3467 %
||T1||/||T2|| : 3.1143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.586824 |
| 3 1 | 2 2 | 13 | | 0.712790 |
| 3 1 | 4 2 | 15 | | 0.223521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074473 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.088008 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.066008 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101991 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.075178 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.092627 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091454 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087547 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099438 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.089600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.190424
Printed all double excitations greater than 0.061145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7790 %
Double Excitation Contribution : 10.2210 %
||T1||/||T2|| : 2.9637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.932095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.114863 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.135449 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107118 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.162463 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.119898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.189504
Printed all double excitations greater than 0.063941
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1283244034 3.4918846437
2 0.2342706715 6.3748292512
3 0.3083032054 8.3893569757
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.541667144383821
@@ 3 2 -7.435720876263197
@@ 3 3 -7.361688342343714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4581 %
Double Excitation Contribution (+/-): 0.0096 % / 1.5324 %
||T1||/||T2|| : 7.9908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.663837 |
| 3 1 | 2 2 | 13 | | -0.647974 |
| 3 1 | 3 2 | 14 | | -0.243776 |
| 3 1 | 4 2 | 15 | | -0.234031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035889 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040346 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033336 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044901 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036464 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029257 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033301 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027635 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035303 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6341 %
Double Excitation Contribution (+/-): 0.0075 % / 2.3584 %
||T1||/||T2|| : 6.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.719831 |
| 3 1 | 2 2 | 13 | | 0.600183 |
| 3 1 | 4 2 | 15 | | 0.255750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.049282 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.053730 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045381 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.063276 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050267 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033126 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037147 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7268 %
Double Excitation Contribution (+/-): 0.0080 % / 2.2652 %
||T1||/||T2|| : 6.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.302831 |
| 3 1 | 3 2 | 14 | | 0.928869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.060911 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059876 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049731 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.062969 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030155
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3162224265 8.6048499444
2 0.4912659771 13.3680272518
3 0.6275490969 17.0764795864
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.353769121215374
@@ 4 2 -7.178725570671074
@@ 4 3 -7.042442450855508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3412 %
Double Excitation Contribution : 10.6588 %
||T1||/||T2|| : 2.8952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.940536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.117475 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127953 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.109192 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.141634 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.115469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.189041
Printed all double excitations greater than 0.065296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5168 %
Double Excitation Contribution : 97.4832 %
||T1||/||T2|| : 0.1607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.088823 |
| 4 1 | 2 2 | 6 | | -0.065614 |
| 4 1 | 3 2 | 7 | | -0.113518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.273334 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358883 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198890 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358883 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.423585 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.218464 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.197572 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.218464 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198890 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.197572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8885
Printed all single excitations greater than 0.031729
Printed all double excitations greater than 0.197467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8109 %
Double Excitation Contribution : 97.1891 %
||T1||/||T2|| : 0.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.100245 |
| 4 1 | 3 2 | 7 | | 0.130055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460939 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.247042 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.197979 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.247049 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.451283 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.253642 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.197984 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.253642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8788
Printed all single excitations greater than 0.033531
Printed all double excitations greater than 0.197169
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3168445803 8.6217796093
2 0.4800329378 13.0623607043
3 0.6104770695 16.6119260909
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.353146967461208
@@ 4 2 -7.189958609944180
@@ 4 3 -7.059514478208181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5906 %
Double Excitation Contribution (+/-): 0.0076 % / 2.4018 %
||T1||/||T2|| : 6.3643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.061074 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.066327 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055902 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.073645 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0208 % / 99.9792 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.272070 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363030 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.201951 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363030 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.443704 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.233221 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.213564 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.233221 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.201951 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.213564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9034
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4794 %
Double Excitation Contribution (+/-): 0.0106 % / 99.5100 %
||T1||/||T2|| : 0.0694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.019243 |
| 4 1 | 2 2 | 6 | | -0.056715 |
| 4 1 | 3 2 | 7 | | -0.034628 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.503307 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.232662 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.374892 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.503307 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.232662 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.374892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.013848
Printed all double excitations greater than 0.199520
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.6699915477574301
Iter. 1: Coupled cluster CC3 energy : -7.6702324945305378
Iter. 2: Coupled cluster CC3 energy : -7.6702819162222458
Iter. 3: Coupled cluster CC3 energy : -7.6703020101730903
Iter. 4: Coupled cluster CC3 energy : -7.6703043742342674
Iter. 5: Coupled cluster CC3 energy : -7.6703036981002279
Iter. 6: Coupled cluster CC3 energy : -7.6703033803004228
Iter. 7: Coupled cluster CC3 energy : -7.6703036333565917
Iter. 8: Coupled cluster CC3 energy : -7.6703037141835813
Iter. 9: Coupled cluster CC3 energy : -7.6703037143256605
CC3 energy converged to within 0.10D-07 is -7.670303714326
Final 2-norm of the CC vector function: 7.54461756D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.6060530335
Total RSTAR energy: -7.6699915478
Total CC3 energy: -7.6703037143
+--------------------------------------------+
! 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: 1576
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= 0.235291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1040897768 2.8324269101
2 0.2196773507 5.9777247908
3 0.2348079197 6.3894485195
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.566213937479993
@@ 1 2 -7.450626363674479
@@ 1 3 -7.435495794589206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2039 %
Double Excitation Contribution : 8.7961 %
||T1||/||T2|| : 3.2200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.833365 |
| 1 1 | 2 2 | 24 | | -0.230081 |
| 1 1 | 3 2 | 25 | | 0.367405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.099686 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133776 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110505 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116145 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.099967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1241 %
Double Excitation Contribution : 9.8759 %
||T1||/||T2|| : 3.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.873951 |
| 1 1 | 3 2 | 25 | | 0.301107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.095618 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.126620 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.098787 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.167897 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189867
Printed all double excitations greater than 0.062852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1679 %
Double Excitation Contribution : 8.8321 %
||T1||/||T2|| : 3.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.436228 |
| 1 1 | 2 2 | 24 | | -0.201872 |
| 1 1 | 3 2 | 25 | | 0.794825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.064392 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.093538 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.078087 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.105018 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092744 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.112464 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.097217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190964
Printed all double excitations greater than 0.059438
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= 0.234808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104090 2.832428
2 0.219677 5.977726
3 0.234808 6.389450
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.435495755182505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2039 %
Double Excitation Contribution : 8.7961 %
||T1||/||T2|| : 3.2200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.833365 |
| 1 1 | 2 2 | 24 | | -0.230081 |
| 1 1 | 3 2 | 25 | | 0.367405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.099686 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133776 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110505 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116145 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.099967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1241 %
Double Excitation Contribution : 9.8759 %
||T1||/||T2|| : 3.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.873951 |
| 1 1 | 3 2 | 25 | | 0.301107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.095618 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.126620 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.098787 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.167897 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189867
Printed all double excitations greater than 0.062852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1679 %
Double Excitation Contribution : 8.8321 %
||T1||/||T2|| : 3.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.436228 |
| 1 1 | 2 2 | 24 | | -0.201872 |
| 1 1 | 3 2 | 25 | | 0.794825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.064392 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.093538 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.078087 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.105018 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092744 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.112464 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.097217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190964
Printed all double excitations greater than 0.059438
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= 0.219677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104092 2.832476
2 0.219679 5.977765
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.450624880587923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2039 %
Double Excitation Contribution : 8.7961 %
||T1||/||T2|| : 3.2200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.833365 |
| 1 1 | 2 2 | 24 | | -0.230076 |
| 1 1 | 3 2 | 25 | | 0.367406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.099687 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133775 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110506 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116145 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.099967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1241 %
Double Excitation Contribution : 9.8759 %
||T1||/||T2|| : 3.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 24 | | 0.873952 |
| 1 1 | 3 2 | 25 | | 0.301106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.095619 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.126620 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.098787 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.167897 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189867
Printed all double excitations greater than 0.062852
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104108 2.832911
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.566196138855019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2111 %
Double Excitation Contribution : 8.7889 %
||T1||/||T2|| : 3.2215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.833403 |
| 1 1 | 2 2 | 24 | | -0.230077 |
| 1 1 | 3 2 | 25 | | 0.367419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.099626 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133700 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110447 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116110 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.099947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191009
Printed all double excitations greater than 0.059292
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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= 0.234388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0896196737 2.4386753750
2 0.1989791254 5.4144974314
3 0.2338772159 6.3641227787
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.580684040582852
@@ 1 2 -7.471324588910116
@@ 1 3 -7.436426498467761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8587 %
Double Excitation Contribution (+/-): 0.0144 % / 1.1268 %
||T1||/||T2|| : 9.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.823899 |
| 1 1 | 2 2 | 24 | | -0.339419 |
| 1 1 | 3 2 | 25 | | 0.329254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033211 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037036 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045400 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024860 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0144 %
Double Excitation Contribution (+/-): 0.0063 % / 1.9792 %
||T1||/||T2|| : 7.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.256471 |
| 1 1 | 2 2 | 24 | | 0.790794 |
| 1 1 | 3 2 | 25 | | 0.364017 |
| 1 1 | 6 2 | 28 | | -0.341357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.070152 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041420 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.029044 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037895 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042208 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045262 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.031387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5127 %
Double Excitation Contribution (+/-): 0.0101 % / 2.4772 %
||T1||/||T2|| : 6.2614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.463355 |
| 1 1 | 3 2 | 25 | | 0.819893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.047701 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.052611 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.035126 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.048300 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035504 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054916 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047720 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.059164 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.049013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031542
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= 0.233877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089620 2.438675
2 0.198979 5.414498
3 0.233877 6.364123
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.436426500325368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8587 %
Double Excitation Contribution (+/-): 0.0144 % / 1.1268 %
||T1||/||T2|| : 9.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.823899 |
| 1 1 | 2 2 | 24 | | -0.339419 |
| 1 1 | 3 2 | 25 | | 0.329254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033211 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037036 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045400 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024860 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0144 %
Double Excitation Contribution (+/-): 0.0063 % / 1.9792 %
||T1||/||T2|| : 7.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.256471 |
| 1 1 | 2 2 | 24 | | 0.790794 |
| 1 1 | 3 2 | 25 | | 0.364017 |
| 1 1 | 6 2 | 28 | | -0.341357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.070152 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041420 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.029044 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037895 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042208 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045262 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.031387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5127 %
Double Excitation Contribution (+/-): 0.0101 % / 2.4772 %
||T1||/||T2|| : 6.2614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | -0.463355 |
| 1 1 | 3 2 | 25 | | 0.819893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.047701 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.052611 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.035126 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.048300 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035504 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054916 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047720 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.059164 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.049014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031542
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= 0.198979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089618 2.438643
2 0.198979 5.414504
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.471324357858179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8587 %
Double Excitation Contribution (+/-): 0.0144 % / 1.1268 %
||T1||/||T2|| : 9.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.823899 |
| 1 1 | 2 2 | 24 | | -0.339419 |
| 1 1 | 3 2 | 25 | | 0.329254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033211 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037036 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045400 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024860 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0145 %
Double Excitation Contribution (+/-): 0.0063 % / 1.9792 %
||T1||/||T2|| : 7.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.256468 |
| 1 1 | 2 2 | 24 | | 0.790795 |
| 1 1 | 3 2 | 25 | | 0.364016 |
| 1 1 | 6 2 | 28 | | -0.341358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.070152 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041420 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.029044 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037895 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042208 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045262 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.031387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028182
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.089618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089615 2.438547
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.580688746665492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8587 %
Double Excitation Contribution (+/-): 0.0144 % / 1.1268 %
||T1||/||T2|| : 9.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 23 | | 0.823899 |
| 1 1 | 2 2 | 24 | | -0.339419 |
| 1 1 | 3 2 | 25 | | 0.329254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033211 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037036 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045400 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024860 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.321898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1518286449 4.1314675893
2 0.2428583567 6.6085120538
3 0.3213036366 8.7431167023
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.518475069468995
@@ 2 2 -7.427445357587617
@@ 2 3 -7.349000077771812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5190 %
Double Excitation Contribution : 10.4810 %
||T1||/||T2|| : 2.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.739873 |
| 2 1 | 2 2 | 13 | | -0.559846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104621 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108104 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093991 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115492 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095923 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085358 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081292 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076912 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078280 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3133 %
Double Excitation Contribution : 9.6867 %
||T1||/||T2|| : 3.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.586517 |
| 2 1 | 2 2 | 13 | | 0.710765 |
| 2 1 | 4 2 | 15 | | 0.223090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076363 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089776 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067231 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103727 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076101 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095647 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093626 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089140 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101113 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190067
Printed all double excitations greater than 0.062247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4322 %
Double Excitation Contribution : 10.5678 %
||T1||/||T2|| : 2.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.930057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.118448 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.138520 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109030 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.165109 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189137
Printed all double excitations greater than 0.065016
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= 0.321304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151829 4.131470
2 0.242858 6.608514
3 0.321304 8.743118
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.349000014398758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5190 %
Double Excitation Contribution : 10.4810 %
||T1||/||T2|| : 2.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.739873 |
| 2 1 | 2 2 | 13 | | -0.559846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104621 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108104 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093991 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115492 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095923 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085358 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081292 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076912 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078280 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3133 %
Double Excitation Contribution : 9.6867 %
||T1||/||T2|| : 3.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.586516 |
| 2 1 | 2 2 | 13 | | 0.710765 |
| 2 1 | 4 2 | 15 | | 0.223090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076363 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089776 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067231 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103727 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076101 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095647 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093626 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089140 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101113 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190067
Printed all double excitations greater than 0.062247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4322 %
Double Excitation Contribution : 10.5678 %
||T1||/||T2|| : 2.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 14 | | 0.930057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.118448 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.138520 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109030 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.165109 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189137
Printed all double excitations greater than 0.065016
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= 0.242858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151839 4.131748
2 0.242867 6.608743
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.427436880622463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5190 %
Double Excitation Contribution : 10.4810 %
||T1||/||T2|| : 2.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.739880 |
| 2 1 | 2 2 | 13 | | -0.559838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104622 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108105 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093992 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115494 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085357 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081291 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076911 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078279 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3133 %
Double Excitation Contribution : 9.6867 %
||T1||/||T2|| : 3.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.586507 |
| 2 1 | 2 2 | 13 | | 0.710772 |
| 2 1 | 4 2 | 15 | | 0.223092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076361 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089775 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067230 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103726 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076100 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095648 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093627 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089141 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101114 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190067
Printed all double excitations greater than 0.062247
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151851 4.132067
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.518453051926950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5280 %
Double Excitation Contribution : 10.4720 %
||T1||/||T2|| : 2.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.739925 |
| 2 1 | 2 2 | 13 | | -0.559861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104542 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108039 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093942 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115451 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095910 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085294 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081245 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076872 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078256 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189239
Printed all double excitations greater than 0.064721
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.308303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1280315528 3.4839157749
2 0.2337794634 6.3614627987
3 0.3078486459 8.3769877816
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.542272161499660
@@ 2 2 -7.436524250934760
@@ 2 3 -7.362455068442794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5988 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.664080 |
| 2 1 | 2 2 | 13 | | -0.647450 |
| 2 1 | 3 2 | 14 | | -0.243467 |
| 2 1 | 4 2 | 15 | | -0.233728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034089 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036972 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036049 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5455 %
Double Excitation Contribution (+/-): 0.0079 % / 2.4465 %
||T1||/||T2|| : 6.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.718574 |
| 2 1 | 2 2 | 13 | | 0.600939 |
| 2 1 | 4 2 | 15 | | 0.255921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6334 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3581 %
||T1||/||T2|| : 6.4230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.301974 |
| 2 1 | 3 2 | 14 | | 0.928650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.062856 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061334 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050709 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.064192 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030768
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= 0.307849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128032 3.483916
2 0.233779 6.361463
3 0.307849 8.376988
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.362455069670246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5988 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.664080 |
| 2 1 | 2 2 | 13 | | -0.647450 |
| 2 1 | 3 2 | 14 | | -0.243467 |
| 2 1 | 4 2 | 15 | | -0.233728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034089 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036972 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036049 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5455 %
Double Excitation Contribution (+/-): 0.0079 % / 2.4465 %
||T1||/||T2|| : 6.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.718574 |
| 2 1 | 2 2 | 13 | | 0.600939 |
| 2 1 | 4 2 | 15 | | 0.255921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6334 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3581 %
||T1||/||T2|| : 6.4230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 13 | | -0.301974 |
| 2 1 | 3 2 | 14 | | 0.928650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.062856 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061334 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050709 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.064192 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030768
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= 0.233779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128032 3.483920
2 0.233780 6.361469
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.436524038499353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5988 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.664082 |
| 2 1 | 2 2 | 13 | | -0.647448 |
| 2 1 | 3 2 | 14 | | -0.243467 |
| 2 1 | 4 2 | 15 | | -0.233727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034090 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036973 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036048 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5456 %
Double Excitation Contribution (+/-): 0.0079 % / 2.4465 %
||T1||/||T2|| : 6.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.718573 |
| 2 1 | 2 2 | 13 | | 0.600940 |
| 2 1 | 4 2 | 15 | | 0.255921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031333
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128032 3.483928
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.542271727921854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5988 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 12 | | 0.664082 |
| 2 1 | 2 2 | 13 | | -0.647448 |
| 2 1 | 3 2 | 14 | | -0.243467 |
| 2 1 | 4 2 | 15 | | -0.233727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034090 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036973 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036048 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.321898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1518286449 4.1314675893
2 0.2428583567 6.6085120538
3 0.3213036366 8.7431167023
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.518475069468995
@@ 3 2 -7.427445357587616
@@ 3 3 -7.349000077771812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5190 %
Double Excitation Contribution : 10.4810 %
||T1||/||T2|| : 2.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.739873 |
| 3 1 | 2 2 | 13 | | -0.559846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104621 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108104 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093991 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115492 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095923 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085358 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081292 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076912 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078280 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3133 %
Double Excitation Contribution : 9.6867 %
||T1||/||T2|| : 3.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.586517 |
| 3 1 | 2 2 | 13 | | 0.710765 |
| 3 1 | 4 2 | 15 | | 0.223090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076363 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089776 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067231 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103727 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076101 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095647 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093626 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089140 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101113 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190067
Printed all double excitations greater than 0.062247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4322 %
Double Excitation Contribution : 10.5678 %
||T1||/||T2|| : 2.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.930057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.118448 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.138520 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109030 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.165109 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189137
Printed all double excitations greater than 0.065016
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= 0.321304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151829 4.131470
2 0.242858 6.608514
3 0.321304 8.743118
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.349000014398759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5190 %
Double Excitation Contribution : 10.4810 %
||T1||/||T2|| : 2.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.739873 |
| 3 1 | 2 2 | 13 | | -0.559846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104621 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108104 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093991 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115492 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095923 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085358 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081292 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076912 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078280 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3133 %
Double Excitation Contribution : 9.6867 %
||T1||/||T2|| : 3.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.586516 |
| 3 1 | 2 2 | 13 | | 0.710765 |
| 3 1 | 4 2 | 15 | | 0.223090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076363 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089776 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067231 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103727 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076101 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095647 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093626 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089140 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101113 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190067
Printed all double excitations greater than 0.062247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4322 %
Double Excitation Contribution : 10.5678 %
||T1||/||T2|| : 2.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 14 | | 0.930057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.118448 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.138520 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109030 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.165109 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189137
Printed all double excitations greater than 0.065016
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= 0.242858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151839 4.131748
2 0.242867 6.608743
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.427436880622463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5190 %
Double Excitation Contribution : 10.4810 %
||T1||/||T2|| : 2.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.739880 |
| 3 1 | 2 2 | 13 | | -0.559838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104622 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108105 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093992 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115494 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085357 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081291 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076911 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078279 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189229
Printed all double excitations greater than 0.064749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3133 %
Double Excitation Contribution : 9.6867 %
||T1||/||T2|| : 3.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.586507 |
| 3 1 | 2 2 | 13 | | 0.710772 |
| 3 1 | 4 2 | 15 | | 0.223092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076361 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089775 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067230 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103726 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076100 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095648 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093627 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089141 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101114 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.190067
Printed all double excitations greater than 0.062247
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151851 4.132067
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.518453051926950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5280 %
Double Excitation Contribution : 10.4720 %
||T1||/||T2|| : 2.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.739925 |
| 3 1 | 2 2 | 13 | | -0.559861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104542 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108039 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093942 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115451 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095910 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085294 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081245 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076872 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078256 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.189239
Printed all double excitations greater than 0.064721
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.308303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1280315528 3.4839157749
2 0.2337794634 6.3614627987
3 0.3078486459 8.3769877816
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.542272161499654
@@ 3 2 -7.436524250934759
@@ 3 3 -7.362455068442795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5988 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.664080 |
| 3 1 | 2 2 | 13 | | -0.647450 |
| 3 1 | 3 2 | 14 | | -0.243467 |
| 3 1 | 4 2 | 15 | | -0.233728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034089 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036972 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036049 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5455 %
Double Excitation Contribution (+/-): 0.0079 % / 2.4465 %
||T1||/||T2|| : 6.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.718574 |
| 3 1 | 2 2 | 13 | | 0.600939 |
| 3 1 | 4 2 | 15 | | 0.255921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6334 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3581 %
||T1||/||T2|| : 6.4230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.301974 |
| 3 1 | 3 2 | 14 | | 0.928650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.062856 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061334 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050709 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.064192 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030768
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= 0.307849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128032 3.483916
2 0.233779 6.361463
3 0.307849 8.376988
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.362455069670247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5988 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.664080 |
| 3 1 | 2 2 | 13 | | -0.647450 |
| 3 1 | 3 2 | 14 | | -0.243467 |
| 3 1 | 4 2 | 15 | | -0.233728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034089 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036972 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036049 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5455 %
Double Excitation Contribution (+/-): 0.0079 % / 2.4465 %
||T1||/||T2|| : 6.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.718574 |
| 3 1 | 2 2 | 13 | | 0.600939 |
| 3 1 | 4 2 | 15 | | 0.255921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6334 %
Double Excitation Contribution (+/-): 0.0085 % / 2.3581 %
||T1||/||T2|| : 6.4230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 13 | | -0.301974 |
| 3 1 | 3 2 | 14 | | 0.928650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.062856 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061334 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050709 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.064192 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030768
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= 0.233779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128032 3.483920
2 0.233780 6.361469
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.436524038499352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5988 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.664082 |
| 3 1 | 2 2 | 13 | | -0.647448 |
| 3 1 | 3 2 | 14 | | -0.243467 |
| 3 1 | 4 2 | 15 | | -0.233727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034090 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036973 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036048 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5456 %
Double Excitation Contribution (+/-): 0.0079 % / 2.4465 %
||T1||/||T2|| : 6.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.718573 |
| 3 1 | 2 2 | 13 | | 0.600940 |
| 3 1 | 4 2 | 15 | | 0.255921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.031333
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128032 3.483928
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.542271727921850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3912 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5988 %
||T1||/||T2|| : 7.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 12 | | 0.664082 |
| 3 1 | 2 2 | 13 | | -0.647448 |
| 3 1 | 3 2 | 14 | | -0.243467 |
| 3 1 | 4 2 | 15 | | -0.233727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034090 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036973 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036048 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.627549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3155419442 8.5863330777
2 0.4799984273 13.0614216245
3 0.6163589522 16.7719802582
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.354761770137909
@@ 4 2 -7.190305287058962
@@ 4 3 -7.053944762175595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9177 %
Double Excitation Contribution : 11.0823 %
||T1||/||T2|| : 2.8326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.938247 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.120369 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.130460 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110654 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.143749 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188592
Printed all double excitations greater than 0.066580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3691 %
Double Excitation Contribution : 97.6309 %
||T1||/||T2|| : 0.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.091461 |
| 4 1 | 2 2 | 6 | | -0.061800 |
| 4 1 | 3 2 | 7 | | -0.106882 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.275457 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361215 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.200037 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361215 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.425428 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.215437 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.198100 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.215437 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.200037 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.198100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8904
Printed all single excitations greater than 0.030784
Printed all double excitations greater than 0.197617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3520 %
Double Excitation Contribution : 97.6480 %
||T1||/||T2|| : 0.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.031487 |
| 4 1 | 2 2 | 6 | | 0.091063 |
| 4 1 | 3 2 | 7 | | 0.119119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462233 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.245544 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198399 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.245556 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.459264 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.256167 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198408 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.256166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8824
Printed all single excitations greater than 0.030672
Printed all double excitations greater than 0.197634
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= 0.616359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315543 8.586375
2 0.480026 13.062165
3 0.616387 16.772732
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.053917145300686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9179 %
Double Excitation Contribution : 11.0821 %
||T1||/||T2|| : 2.8326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.938248 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.120371 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.130461 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110655 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.143750 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188593
Printed all double excitations greater than 0.066579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3690 %
Double Excitation Contribution : 97.6310 %
||T1||/||T2|| : 0.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.091451 |
| 4 1 | 2 2 | 6 | | -0.061802 |
| 4 1 | 3 2 | 7 | | -0.106885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.275450 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361212 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.200034 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361212 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.425436 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.215440 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.198104 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.215440 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.200034 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.198104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8904
Printed all single excitations greater than 0.030783
Printed all double excitations greater than 0.197617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3519 %
Double Excitation Contribution : 97.6481 %
||T1||/||T2|| : 0.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.031486 |
| 4 1 | 2 2 | 6 | | 0.091062 |
| 4 1 | 3 2 | 7 | | 0.119117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462238 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.245550 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198403 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.245562 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.459257 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.256164 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198411 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.256163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8824
Printed all single excitations greater than 0.030672
Printed all double excitations greater than 0.197634
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= 0.480026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315562 8.586873
2 0.480347 13.070903
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= 0.480347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315562 8.586872
2 0.480346 13.070883
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.189957573485645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9276 %
Double Excitation Contribution : 11.0724 %
||T1||/||T2|| : 2.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.938301 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.120312 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.130408 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110624 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.143719 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188603
Printed all double excitations greater than 0.066550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3727 %
Double Excitation Contribution : 97.6273 %
||T1||/||T2|| : 0.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | -0.091357 |
| 4 1 | 2 2 | 6 | | -0.061916 |
| 4 1 | 3 2 | 7 | | -0.107072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.275348 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361116 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.200016 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361116 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.425369 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.215534 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.198112 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.215534 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.200016 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.198112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8903
Printed all single excitations greater than 0.030807
Printed all double excitations greater than 0.197613
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315583 8.587442
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.354721003106755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9389 %
Double Excitation Contribution : 11.0611 %
||T1||/||T2|| : 2.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.938361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.120210 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.130322 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110567 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.143656 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.188615
Printed all double excitations greater than 0.066516
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.610477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3163474189 8.6082511601
2 0.4684961877 12.7484297652
3 0.5989470803 16.2981791247
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.353956295405912
@@ 4 2 -7.201807526595138
@@ 4 3 -7.071356633979955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4928 %
Double Excitation Contribution (+/-): 0.0081 % / 2.4991 %
||T1||/||T2|| : 6.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982286 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.063060 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.068004 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057085 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.075067 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0200 % / 99.9800 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273456 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364862 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203016 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364862 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445988 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.230444 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.214876 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.230444 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203016 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.214876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9060
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4106 %
Double Excitation Contribution (+/-): 0.0104 % / 99.5789 %
||T1||/||T2|| : 0.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.018525 |
| 4 1 | 2 2 | 6 | | -0.052481 |
| 4 1 | 3 2 | 7 | | -0.031651 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.505446 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.229008 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.376005 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.505446 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.229008 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.376005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.012816
Printed all double excitations greater than 0.199589
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= 0.598947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316347 8.608250
2 0.468525 12.749208
3 0.598976 16.298970
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.071327585127769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4928 %
Double Excitation Contribution (+/-): 0.0081 % / 2.4991 %
||T1||/||T2|| : 6.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982286 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.063060 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.068004 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057085 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.075067 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0200 % / 99.9800 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273456 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364862 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203016 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364862 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445988 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.230444 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.214876 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.230444 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203016 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.214876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9060
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4106 %
Double Excitation Contribution (+/-): 0.0104 % / 99.5789 %
||T1||/||T2|| : 0.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.018524 |
| 4 1 | 2 2 | 6 | | -0.052481 |
| 4 1 | 3 2 | 7 | | -0.031651 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.505446 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.229008 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.376005 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.505446 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.229008 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.376005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.012816
Printed all double excitations greater than 0.199589
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= 0.468525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316347 8.608239
2 0.468837 12.757716
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= 0.468837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316347 8.608239
2 0.468837 12.757696
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.201466988675332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4928 %
Double Excitation Contribution (+/-): 0.0081 % / 2.4991 %
||T1||/||T2|| : 6.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982286 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.063060 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.068004 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057085 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.075067 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0200 % / 99.9800 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273399 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364800 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203007 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364800 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445913 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.230508 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.214854 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.230508 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203007 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.214854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9060
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316369 8.608826
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.353935184232757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4964 %
Double Excitation Contribution (+/-): 0.0080 % / 2.4956 %
||T1||/||T2|| : 6.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 5 | | 0.982304 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.062980 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.067934 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057038 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.075020 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031646
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.6060530335
Total MP2 energy: -7.6575089820
Total CC2 energy: -7.6576692352
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1112944 | 3.02847 | 24426.290 | 96.88 |
| ^1A1 | 2 | 0.2277031 | 6.19612 | 49975.048 | 95.77 |
| ^1A1 | 3 | 0.2394895 | 6.51684 | 52561.878 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0898628 | 2.44529 | 19722.614 | 99.54 |
| ^3A1 | 2 | 0.2024760 | 5.50965 | 44438.348 | 99.22 |
| ^3A1 | 3 | 0.2393173 | 6.51216 | 52524.085 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1605166 | 4.36788 | 35229.315 | 95.63 |
| ^1B1 | 2 | 0.2485313 | 6.76288 | 54546.315 | 95.44 |
| ^1B1 | 3 | 0.3313297 | 9.01594 | 72718.468 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1307389 | 3.55759 | 28693.867 | 99.52 |
| ^3B1 | 2 | 0.2384529 | 6.48863 | 52334.352 | 98.86 |
| ^3B1 | 3 | 0.3147621 | 8.56511 | 69082.303 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1605166 | 4.36788 | 35229.315 | 95.63 |
| ^1B2 | 2 | 0.2485313 | 6.76288 | 54546.315 | 95.44 |
| ^1B2 | 3 | 0.3313297 | 9.01594 | 72718.468 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1307389 | 3.55759 | 28693.867 | 99.52 |
| ^3B2 | 2 | 0.2384529 | 6.48863 | 52334.352 | 98.86 |
| ^3B2 | 3 | 0.3147621 | 8.56511 | 69082.303 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3245162 | 8.83053 | 71223.072 | 95.24 |
| ^1A2 | 2 | 0.6713198 | 18.26754 | 147337.662 | 0.08 |
| ^1A2 | 3 | 0.7442483 | 20.25203 | 163343.614 | 73.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3249883 | 8.84338 | 71326.683 | 99.18 |
| ^3A2 | 2 | 0.6710597 | 18.26046 | 147280.586 | 0.00 |
| ^3A2 | 3 | 0.7459593 | 20.29859 | 163719.144 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5463748688
2 ^1A1 -7.4299661590
3 ^1A1 -7.4181796950
1 ^3A1 -7.5678063947
2 ^3A1 -7.4551932213
3 ^3A1 -7.4183518912
1 ^1B1 -7.4971526632
2 ^1B1 -7.4091379362
3 ^1B1 -7.3263395106
1 ^3B1 -7.5269303544
2 ^3B1 -7.4192163794
3 ^3B1 -7.3429071014
1 ^1B2 -7.4971526632
2 ^1B2 -7.4091379362
3 ^1B2 -7.3263395106
1 ^3B2 -7.5269303544
2 ^3B2 -7.4192163794
3 ^3B2 -7.3429071014
1 ^1A2 -7.3331530394
2 ^1A2 -6.9863494467
3 ^1A2 -6.9134209595
1 ^3A2 -7.3326809502
2 ^3A2 -6.9866095032
3 ^3A2 -6.9117099195
Total SCF energy: -7.6060530335
Total RSTAR energy: -7.6576692352
Total CCSD energy: -7.6699915478
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1048084 | 2.85198 | 23002.785 | 91.59 |
| ^1A1 | 2 | 0.2203508 | 5.99605 | 48361.409 | 90.44 |
| ^1A1 | 3 | 0.2352907 | 6.40258 | 51640.332 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0896966 | 2.44077 | 19686.139 | 98.90 |
| ^3A1 | 2 | 0.1993539 | 5.42470 | 43753.123 | 98.09 |
| ^3A1 | 3 | 0.2343884 | 6.37803 | 51442.298 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1525263 | 4.15045 | 33475.654 | 89.90 |
| ^1B1 | 2 | 0.2434311 | 6.62410 | 53426.959 | 90.65 |
| ^1B1 | 3 | 0.3218977 | 8.75928 | 70648.375 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1283244 | 3.49188 | 28163.951 | 98.46 |
| ^3B1 | 2 | 0.2342707 | 6.37483 | 51416.469 | 97.63 |
| ^3B1 | 3 | 0.3083032 | 8.38936 | 67664.732 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1525263 | 4.15045 | 33475.654 | 89.90 |
| ^1B2 | 2 | 0.2434311 | 6.62410 | 53426.959 | 90.65 |
| ^1B2 | 3 | 0.3218977 | 8.75928 | 70648.375 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1283244 | 3.49188 | 28163.951 | 98.46 |
| ^3B2 | 2 | 0.2342707 | 6.37483 | 51416.469 | 97.63 |
| ^3B2 | 3 | 0.3083032 | 8.38936 | 67664.732 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3162224 | 8.60485 | 69402.800 | 89.34 |
| ^1A2 | 2 | 0.4912660 | 13.36803 | 107820.418 | 2.52 |
| ^1A2 | 3 | 0.6275491 | 17.07648 | 137731.105 | 2.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3168446 | 8.62178 | 69539.347 | 97.59 |
| ^3A2 | 2 | 0.4800329 | 13.06236 | 105355.051 | 0.00 |
| ^3A2 | 3 | 0.6104771 | 16.61193 | 133984.229 | 0.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5651831445
2 ^1A1 -7.4496407552
3 ^1A1 -7.4347008807
1 ^3A1 -7.5802948980
2 ^3A1 -7.4706376496
3 ^3A1 -7.4356031906
1 ^1B1 -7.5174652442
2 ^1B1 -7.4265604088
3 ^1B1 -7.3480938642
1 ^3B1 -7.5416671444
2 ^3B1 -7.4357208763
3 ^3B1 -7.3616883423
1 ^1B2 -7.5174652442
2 ^1B2 -7.4265604088
3 ^1B2 -7.3480938642
1 ^3B2 -7.5416671444
2 ^3B2 -7.4357208763
3 ^3B2 -7.3616883423
1 ^1A2 -7.3537691212
2 ^1A2 -7.1787255707
3 ^1A2 -7.0424424509
1 ^3A2 -7.3531469675
2 ^3A2 -7.1899586099
3 ^3A2 -7.0595144782
Total SCF energy: -7.6060530335
Total RSTAR energy: -7.6699915478
Total CC3 energy: -7.6703037143
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1041076 | 2.83291 | 22848.972 | 91.21 |
| ^1A1 | 2 | 0.2196788 | 5.97777 | 48213.931 | 90.12 |
| ^1A1 | 3 | 0.2348080 | 6.38945 | 51534.390 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0896150 | 2.43855 | 19668.212 | 98.86 |
| ^3A1 | 2 | 0.1989794 | 5.41450 | 43670.921 | 98.01 |
| ^3A1 | 3 | 0.2338772 | 6.36412 | 51330.115 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1518507 | 4.13207 | 33327.368 | 89.53 |
| ^1B1 | 2 | 0.2428668 | 6.60874 | 53303.108 | 90.31 |
| ^1B1 | 3 | 0.3213037 | 8.74312 | 70518.010 | 89.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1280320 | 3.48393 | 28099.773 | 98.39 |
| ^3B1 | 2 | 0.2337797 | 6.36147 | 51308.708 | 97.55 |
| ^3B1 | 3 | 0.3078486 | 8.37699 | 67564.967 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1518507 | 4.13207 | 33327.368 | 89.53 |
| ^1B2 | 2 | 0.2428668 | 6.60874 | 53303.108 | 90.31 |
| ^1B2 | 3 | 0.3213037 | 8.74312 | 70518.010 | 89.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1280320 | 3.48393 | 28099.773 | 98.39 |
| ^3B2 | 2 | 0.2337797 | 6.36147 | 51308.708 | 97.55 |
| ^3B2 | 3 | 0.3078486 | 8.37699 | 67564.967 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3155827 | 8.58744 | 69262.399 | 88.94 |
| ^1A2 | 2 | 0.4803461 | 13.07088 | 105423.791 | 2.37 |
| ^1A2 | 3 | 0.6163866 | 16.77273 | 135281.214 | 2.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3163685 | 8.60883 | 69434.866 | 97.50 |
| ^3A2 | 2 | 0.4688367 | 12.75770 | 102897.767 | 0.00 |
| ^3A2 | 3 | 0.5989761 | 16.29897 | 131460.064 | 0.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5661961389
2 ^1A1 -7.4506248806
3 ^1A1 -7.4354957552
1 ^3A1 -7.5806887467
2 ^3A1 -7.4713243579
3 ^3A1 -7.4364265003
1 ^1B1 -7.5184530519
2 ^1B1 -7.4274368806
3 ^1B1 -7.3490000144
1 ^3B1 -7.5422717279
2 ^3B1 -7.4365240385
3 ^3B1 -7.3624550697
1 ^1B2 -7.5184530519
2 ^1B2 -7.4274368806
3 ^1B2 -7.3490000144
1 ^3B2 -7.5422717279
2 ^3B2 -7.4365240385
3 ^3B2 -7.3624550697
1 ^1A2 -7.3547210031
2 ^1A2 -7.1899575735
3 ^1A2 -7.0539171453
1 ^3A2 -7.3539351842
2 ^3A2 -7.2014669887
3 ^3A2 -7.0713275851
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 679.976 123.188
Date and time (Linux) : Wed Oct 9 17:24:11 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 21 seconds
Total wall time used in DALTON: 2 minutes 3 seconds
Date and time (Linux) : Wed Oct 9 17:24:11 2019
Host name : nazare086.cluster
Reference in New Issue View Git Blame Copy Permalink