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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:11:35 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.60010898 Isotope 1
6 : 0.00000000 0.00000000 -0.79989102 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7998910159
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.763071 0.000000 1.000000 0.000000
IC 3.763071 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 134299.63 MHz ( 4.479754 cm-1)
@ Nuclear repulsion energy : 34.285714285714 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00152578 0.00387814 0.01293608
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.701374 -11.407626 -1.708375 -0.779912 -0.355396
-0.052217
Huckel EWMO eigenvalues for symmetry : 2
-0.815192 -0.207908
Huckel EWMO eigenvalues for symmetry : 3
-0.815192 -0.207908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:11:35 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -111.047414065 4.75D+00 -1.11D+02 5 1 1 0
Virial theorem: -V/T = 1.972877
@ MULPOP C 0.08; O -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.800310185 1.49D+00 -7.53D-01 5 1 1 0
Virial theorem: -V/T = 1.933909
@ MULPOP C -0.40; O 0.40;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.860710977 2.45D-01 -6.04D-02 5 1 1 0
Virial theorem: -V/T = 1.951851
@ MULPOP C -0.55; O 0.55;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.864769421 8.56D-02 -4.06D-03 5 1 1 0
Virial theorem: -V/T = 1.951128
@ MULPOP C -0.55; O 0.55;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.865186665 1.94D-02 -4.17D-04 5 1 1 0
Virial theorem: -V/T = 1.951590
@ MULPOP C -0.58; O 0.58;
-----------------------------------------------------------------------------
@ 6 -111.865217339 2.61D-03 -3.07D-05 5 1 1 0
Virial theorem: -V/T = 1.951536
@ MULPOP C -0.58; O 0.58;
-----------------------------------------------------------------------------
@ 7 -111.865218018 3.26D-04 -6.78D-07 5 1 1 0
Virial theorem: -V/T = 1.951551
@ MULPOP C -0.59; O 0.59;
-----------------------------------------------------------------------------
@ 8 -111.865218029 4.51D-05 -1.10D-08 5 1 1 0
Virial theorem: -V/T = 1.951550
@ MULPOP C -0.59; O 0.59;
-----------------------------------------------------------------------------
@ 9 -111.865218029 5.45D-06 -2.26D-10 5 1 1 0
Virial theorem: -V/T = 1.951550
@ MULPOP C -0.59; O 0.59;
-----------------------------------------------------------------------------
@ 10 -111.865218029 7.70D-07 -3.33D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -111.865218028842 7.70D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63363808 -11.24175243 -1.73404788 -0.81751790 -0.49007482
0.26565918 0.36055454 0.67565768 0.82581691 1.01397553
1.28161613 1.31542682 1.89411514 2.18300367 2.69630200
2.82512318 3.22848849 3.28042889 3.49353562 3.62104038
4.03565488 6.50564459 6.56391795 6.73020184 6.85486554
2 B1 -0.88457008 0.24856306 0.48231977 0.80029976 1.25667896
1.64880145 2.52125624 2.94250561 3.37589981 3.74368360
4.01660075 5.08912073 5.67731030 6.92729593 8.05076799
8.82545599
3 B2 -0.88457008 0.24856306 0.48231977 0.80029976 1.25667896
1.64880145 2.52125624 2.94250561 3.37589981 3.74368360
4.01660075 5.08912073 5.67731030 6.92729593 8.05076799
8.82545599
4 A2 0.82581691 1.89411514 3.22848849 3.49353562 6.73020184
6.85486554
E(LUMO) : 0.24856306 au (symmetry 3)
- E(HOMO) : -0.49007482 au (symmetry 1)
------------------------------------------
gap : 0.73863788 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.385 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.865218028842
@ Nuclear repulsion: 34.285714285714
@ Electronic energy: -146.150932314556
@ Final gradient norm: 0.000000770378
Date and time (Linux) : Wed Oct 9 15:11:35 2019
Host name : nazare064.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 C :s 0.0005 0.9905 -0.0847 0.0399 0.0185 0.1174 -0.0209
2 C :s -0.0016 -0.0106 0.5500 -0.3111 0.6580 0.2822 0.2124
3 C :s -0.0011 0.0089 -0.0351 0.0353 -0.0148 -0.3415 0.5471
4 C :s 0.0022 0.0008 -0.1730 0.1614 0.2874 3.6876 -2.2761
5 C :pz 0.0008 0.0458 0.6471 -0.5199 -0.7423 0.1765 -0.3318
6 C :pz -0.0075 -0.0516 -0.2190 0.2214 0.1811 0.1661 -0.5043
7 C :pz 0.0001 -0.0160 -0.2062 0.1858 0.1148 1.6302 1.5895
8 C :dxx 0.0003 -0.0012 -0.0076 0.0068 0.0052 -0.0499 0.0934
9 C :dyy 0.0003 -0.0012 -0.0076 0.0068 0.0052 -0.0499 0.0934
10 C :dzz -0.0007 0.0039 0.0315 -0.0200 -0.0138 -0.0392 0.0655
11 C :dxx -0.0005 -0.0014 -0.0070 0.0072 0.0001 -0.2971 0.5483
12 C :dyy -0.0005 -0.0014 -0.0070 0.0072 0.0001 -0.2971 0.5483
13 C :dzz -0.0017 -0.0040 0.0035 0.0161 -0.0069 -0.1790 0.6847
14 C :fxxz 0.0009 0.0029 0.0038 -0.0056 -0.0065 -0.0089 0.0341
15 C :fyyz 0.0009 0.0029 0.0038 -0.0056 -0.0065 -0.0089 0.0341
16 C :fzzz 0.0003 0.0034 0.0085 -0.0084 -0.0080 0.0082 0.0511
17 O :s 0.9947 -0.0161 -0.0712 0.0391 0.0141 -0.0208 0.0493
18 O :s -0.0106 -0.0162 0.7048 0.4741 -0.1832 -0.3126 0.0502
19 O :s 0.0102 0.0032 -0.0259 0.0051 0.0044 0.2375 0.0572
20 O :s 0.0006 0.0254 -0.2361 0.1391 -0.0684 -3.6041 -1.4135
21 O :pz -0.0130 -0.0171 -0.4585 0.9707 0.1305 -0.1400 0.1297
22 O :pz 0.0101 0.0084 0.1639 -0.1306 -0.0444 0.0085 -0.2874
23 O :pz 0.0038 0.0008 0.1816 -0.1488 -0.0533 0.1665 -0.1979
24 O :dxx 0.0004 0.0001 -0.0007 0.0040 0.0022 0.0232 0.0045
25 O :dyy 0.0004 0.0001 -0.0007 0.0040 0.0022 0.0232 0.0045
26 O :dzz 0.0023 0.0037 0.0182 -0.0147 -0.0096 0.0202 -0.0009
27 O :dxx 0.0026 0.0016 -0.0091 0.0089 0.0045 0.2083 0.0463
28 O :dyy 0.0026 0.0016 -0.0091 0.0089 0.0045 0.2083 0.0463
29 O :dzz 0.0019 0.0003 -0.0055 0.0076 -0.0002 0.2054 0.1388
30 O :fxxz -0.0002 0.0015 -0.0012 -0.0009 -0.0032 0.0041 0.0117
31 O :fyyz -0.0002 0.0015 -0.0012 -0.0009 -0.0032 0.0041 0.0117
Orbital 8 9 10 11 12 13 14
1 C :s 0.2818 0.0000 0.1592 -0.4446 -0.1529 0.0000 -0.3836
2 C :s 1.2783 0.0000 0.7859 -2.3897 -0.1967 0.0000 -1.1502
3 C :s 0.5976 0.0000 -0.9827 0.9283 -2.0897 0.0000 -3.9953
4 C :s -1.6931 0.0000 3.0706 -2.2487 0.5181 0.0000 0.4690
5 C :pz 0.4348 0.0000 0.1517 0.0597 -1.0468 0.0000 0.5409
6 C :pz -1.0437 0.0000 -0.7593 0.8327 0.4596 0.0000 -2.4717
7 C :pz -0.6746 0.0000 1.8367 0.1544 -0.9776 0.0000 -0.3742
8 C :dxx 0.0274 0.0097 -0.0866 0.1863 -0.1660 0.0144 -0.1438
9 C :dyy 0.0274 -0.0097 -0.0866 0.1863 -0.1660 -0.0144 -0.1438
10 C :dzz -0.0213 -0.0000 -0.0110 0.1349 -0.2768 -0.0000 -0.2337
11 C :dxx 0.4006 -0.5022 -0.7269 0.6374 -1.7820 -0.3567 -1.4613
12 C :dyy 0.4006 0.5022 -0.7269 0.6374 -1.7820 0.3567 -1.4613
13 C :dzz 0.1232 0.0000 0.4231 1.7782 -1.0386 0.0000 -0.5344
14 C :fxxz 0.0590 -0.0294 0.0359 0.0295 -0.0056 -0.0185 0.1722
15 C :fyyz 0.0590 0.0294 0.0359 0.0295 -0.0056 0.0185 0.1722
16 C :fzzz 0.0080 -0.0000 0.1435 0.0534 -0.0239 -0.0000 0.3236
17 O :s 0.1310 -0.0000 -0.0490 -0.2592 -0.3734 -0.0000 -0.2844
18 O :s 0.3028 -0.0000 0.2311 -0.9689 -1.4786 -0.0000 -1.1999
19 O :s -0.0008 0.0000 0.3564 -0.8439 -1.1331 0.0000 -1.0373
20 O :s -0.2264 -0.0000 -4.7975 2.8524 12.1502 -0.0000 10.4446
21 O :pz -0.1953 -0.0000 -0.0018 -0.2233 -0.3026 -0.0000 -0.5485
22 O :pz -0.8992 0.0000 -0.1917 -0.0941 0.1889 0.0000 0.3374
23 O :pz 2.4441 0.0000 -0.8593 -0.6393 -2.8826 0.0000 -4.0013
24 O :dxx -0.0206 -0.0130 0.0362 -0.0569 -0.0781 -0.0046 -0.0934
25 O :dyy -0.0206 0.0130 0.0362 -0.0569 -0.0781 0.0046 -0.0934
26 O :dzz 0.0089 -0.0000 0.0556 -0.0383 -0.0566 -0.0000 0.0075
27 O :dxx -0.0164 -0.0009 0.3186 -0.6681 -0.9212 0.6056 -1.1150
28 O :dyy -0.0164 0.0009 0.3186 -0.6681 -0.9212 -0.6056 -1.1150
29 O :dzz -0.1750 0.0000 0.6168 -0.5864 -0.9604 0.0000 0.5970
30 O :fxxz 0.0605 -0.0039 0.0195 0.0093 -0.0149 -0.0171 -0.0374
31 O :fyyz 0.0605 0.0039 0.0195 0.0093 -0.0149 0.0171 -0.0374
32 O :fzzz 0.0790 -0.0000 -0.0143 -0.0280 -0.0341 0.0000 -0.1748
Orbital 15
1 C :s -0.5271
2 C :s -2.0667
3 C :s 0.0823
4 C :s 0.6583
5 C :pz -0.3767
6 C :pz 0.6093
7 C :pz -0.4025
8 C :dxx -0.2053
9 C :dyy -0.2053
10 C :dzz 0.3909
11 C :dxx 0.0201
12 C :dyy 0.0201
13 C :dzz -0.8092
14 C :fxxz -0.3234
15 C :fyyz -0.3234
16 C :fzzz -0.2467
17 O :s 0.0525
18 O :s 0.3629
19 O :s 0.2944
20 O :s 1.2985
21 O :pz -1.6003
22 O :pz 2.1888
23 O :pz -0.0768
24 O :dxx 0.0341
25 O :dyy 0.0341
26 O :dzz -0.0188
27 O :dxx 0.3222
28 O :dyy 0.3222
29 O :dzz 0.1720
30 O :fxxz -0.1454
31 O :fyyz -0.1454
32 O :fzzz -0.1327
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6746 -0.2933 -0.3607 0.1656 -0.3201 -2.8724 2.8415
2 C :px -0.1471 0.4346 -2.0157 -0.4367 -1.5018 7.0957 -2.1928
3 C :px -0.1912 -1.4161 0.2819 -1.6596 -0.3900 0.6488 -0.0169
4 C :dxz 0.0572 0.0385 -0.1235 -0.1475 -0.1245 0.4550 -0.1418
5 C :dxz 0.0433 -0.1172 -0.2365 -1.1251 -2.0528 1.0827 1.0943
6 C :fxxx 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485
7 C :fxyy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485
8 C :fxzz 0.0160 -0.0461 0.0600 -0.1288 -0.1285 -0.1912 0.3843
9 O :px 0.8443 0.4113 0.1685 -0.4907 0.0367 -0.0329 -0.8354
10 O :px -0.0915 -0.0938 0.0940 -0.1724 2.1568 -1.0845 0.4532
11 O :px -0.1419 0.6490 1.3918 2.8456 1.2422 -1.5844 -1.3935
12 O :dxz -0.0277 0.0043 0.0149 0.0102 -0.0026 0.0962 -0.0131
13 O :dxz -0.0141 -0.0238 -0.1841 -0.4041 -0.2797 1.1471 1.4376
14 O :fxxx 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854
15 O :fxyy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854
16 O :fxzz 0.0082 0.0056 0.0470 0.0606 -0.0720 -0.1533 -0.0402
Orbital 8 9 10 11
1 C :px -0.0000 -0.0762 -0.1657 0.0106
2 C :px 0.0000 -0.1519 -5.8875 2.4337
3 C :px 0.0000 -0.2953 0.4354 -0.3164
4 C :dxz -0.0000 0.3203 -0.6448 -0.0506
5 C :dxz 0.0000 -1.2793 -0.6143 0.7551
6 C :fxxx -0.2018 0.0385 0.8873 -0.1376
7 C :fxyy 0.6053 0.0385 0.8873 -0.1376
8 C :fxzz -0.0000 -0.9304 0.3244 -0.3789
9 O :px 0.0000 -1.0600 0.5397 4.1380
10 O :px -0.0000 2.8831 0.3620 -6.6822
11 O :px -0.0000 0.8221 0.6181 -1.2100
12 O :dxz 0.0000 -0.1001 -0.0070 0.0269
13 O :dxz 0.0000 -0.0329 -0.5904 0.6663
14 O :fxxx -0.0074 -0.0932 0.0383 0.4039
15 O :fxyy 0.0222 -0.0932 0.0383 0.4039
16 O :fxzz 0.0000 -0.0800 0.1924 0.4889
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6746 -0.2933 -0.3607 0.1656 -0.3201 -2.8724 2.8415
2 C :py -0.1471 0.4346 -2.0157 -0.4367 -1.5018 7.0957 -2.1928
3 C :py -0.1912 -1.4161 0.2819 -1.6596 -0.3900 0.6488 -0.0169
4 C :dyz 0.0572 0.0385 -0.1235 -0.1475 -0.1245 0.4550 -0.1418
5 C :dyz 0.0433 -0.1172 -0.2365 -1.1251 -2.0528 1.0827 1.0943
6 C :fxxy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485
7 C :fyyy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485
8 C :fyzz 0.0160 -0.0461 0.0600 -0.1288 -0.1285 -0.1912 0.3843
9 O :py 0.8443 0.4113 0.1685 -0.4907 0.0367 -0.0329 -0.8354
10 O :py -0.0915 -0.0938 0.0940 -0.1724 2.1568 -1.0845 0.4532
11 O :py -0.1419 0.6490 1.3918 2.8456 1.2422 -1.5844 -1.3935
12 O :dyz -0.0277 0.0043 0.0149 0.0102 -0.0026 0.0962 -0.0131
13 O :dyz -0.0141 -0.0238 -0.1841 -0.4041 -0.2797 1.1471 1.4376
14 O :fxxy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854
15 O :fyyy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854
16 O :fyzz 0.0082 0.0056 0.0470 0.0606 -0.0720 -0.1533 -0.0402
Orbital 8 9 10 11
1 C :py -0.0000 -0.0762 -0.1657 0.0106
2 C :py 0.0000 -0.1519 -5.8875 2.4337
3 C :py 0.0000 -0.2953 0.4354 -0.3164
4 C :dyz -0.0000 0.3203 -0.6448 -0.0506
5 C :dyz -0.0000 -1.2793 -0.6143 0.7551
6 C :fxxy 0.6053 0.0385 0.8873 -0.1376
7 C :fyyy -0.2018 0.0385 0.8873 -0.1376
8 C :fyzz -0.0000 -0.9304 0.3244 -0.3789
9 O :py -0.0000 -1.0600 0.5397 4.1380
10 O :py 0.0000 2.8831 0.3620 -6.6822
11 O :py -0.0000 0.8221 0.6181 -1.2100
12 O :dyz 0.0000 -0.1001 -0.0070 0.0269
13 O :dyz -0.0000 -0.0329 -0.5904 0.6663
14 O :fxxy 0.0222 -0.0932 0.0383 0.4039
15 O :fyyy -0.0074 -0.0932 0.0383 0.4039
16 O :fyzz -0.0000 -0.0800 0.1924 0.4889
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0193 0.0287 0.9540 -0.6501 0.0666 0.9101
2 C :dxy 1.0043 -0.7133 -0.6256 -0.2397 -0.2552 0.2175
3 C :fxyz 0.0588 -0.0369 -0.5995 -1.2819 0.0078 0.8917
4 O :dxy 0.0260 -0.0092 0.0395 -0.0502 -1.1834 -0.0998
5 O :dxy 0.0018 1.2112 0.2516 1.1500 0.7136 -0.9092
6 O :fxyz 0.0077 -0.0342 -0.1308 -0.0613 -0.1070 1.3868
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:11:35 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6336
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2418
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -112.1719815130394977
Iter. 1: Coupled cluster CC2 energy : -112.1719548251009826
Iter. 2: Coupled cluster CC2 energy : -112.1733566495830559
Iter. 3: Coupled cluster CC2 energy : -112.1734881415054730
Iter. 4: Coupled cluster CC2 energy : -112.1734473651389266
Iter. 5: Coupled cluster CC2 energy : -112.1734486037734655
Iter. 6: Coupled cluster CC2 energy : -112.1734492886753571
Iter. 7: Coupled cluster CC2 energy : -112.1734492531724783
Iter. 8: Coupled cluster CC2 energy : -112.1734492330311355
Iter. 9: Coupled cluster CC2 energy : -112.1734492343846483
CC2 energy converged to within 0.10D-07 is -112.173449234385
Final 2-norm of the CC vector function: 1.80891650D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8652180288
Total MP2 energy: -112.1719815130
Total CC2 energy: -112.1734492344
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4848086445 13.1923142945
2 0.5750164883 15.6469945896
3 0.7138244220 19.4241506048
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.688640589858025
@@ 1 2 -111.598432746108131
@@ 1 3 -111.459624812411747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9700 %
Double Excitation Contribution : 3.0300 %
||T1||/||T2|| : 5.6571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.976871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063853 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.072013 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060165 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196947
Printed all double excitations greater than 0.034814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0121 %
Double Excitation Contribution : 1.9879 %
||T1||/||T2|| : 7.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.974080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.030309 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.085829 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.033205 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.033205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9314 %
Double Excitation Contribution : 4.0686 %
||T1||/||T2|| : 4.8558
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 | 28 | | 0.954317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.061862 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.053895 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.062345 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.057528 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.062345 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.057528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040341
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4553322559 12.3902209588
2 0.5035079683 13.7011487783
3 0.6796066507 18.4930376840
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.718116978472807
@@ 1 2 -111.669941266080940
@@ 1 3 -111.493842583677989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2977 %
Double Excitation Contribution (+/-): 0.1750 % / 0.5273 %
||T1||/||T2|| : 11.8908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.933618 |
| 1 1 | 2 3 | 56 | | -0.316000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028200 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.017909 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.018120 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026763 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.018120 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5177 %
Double Excitation Contribution (+/-): 0.1010 % / 0.3813 %
||T1||/||T2|| : 14.3641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.320667 |
| 1 1 | 2 3 | 56 | | 0.935555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032057 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.015785 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.015696 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.015696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7952 %
Double Excitation Contribution (+/-): 0.4266 % / 0.7782 %
||T1||/||T2|| : 9.0555
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 | 28 | | 0.922929 |
| 2 2 | 1 1 | 82 | | -0.200271 |
| 3 3 | 1 1 | 97 | | -0.200271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.025082 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.026158 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027542 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | -0.022658 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.026778 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.026158 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027542 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | -0.022658 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.026778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021953
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4465383529 12.1509266863
2 0.6196860226 16.8625144494
3 0.6793470393 18.4859732988
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.726910881445605
@@ 2 2 -111.553763211825895
@@ 2 3 -111.494102195066702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8344 %
Double Excitation Contribution : 3.1656 %
||T1||/||T2|| : 5.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068299 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.085504 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.037334 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.044612 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.043801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution : 2.3114 %
||T1||/||T2|| : 6.5011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.963158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.036367 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.043233 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.050346 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.038479 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.036571 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.034997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8137 %
Double Excitation Contribution : 4.1863 %
||T1||/||T2|| : 4.7841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.934054 |
| 2 1 | 2 2 | 17 | | 0.200735 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.076091 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055786 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.052302 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.042620 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064106 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040921
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3731131904 10.1529263783
2 0.5708631252 15.5339758302
3 0.6497957845 17.6818427506
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.800336043965714
@@ 2 2 -111.602586109217654
@@ 2 3 -111.523653449864895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4997 %
Double Excitation Contribution (+/-): 0.1071 % / 0.3932 %
||T1||/||T2|| : 14.1019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.915670 |
| 2 1 | 2 3 | 32 | | 0.340112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016921 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024925 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016235 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.018471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3630 %
Double Excitation Contribution (+/-): 0.1484 % / 0.4886 %
||T1||/||T2|| : 12.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.365581 |
| 2 1 | 2 3 | 32 | | 0.903067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.017198 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.018011 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023704 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.3940 % / 0.9133 %
||T1||/||T2|| : 8.6886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.903977 |
| 2 1 | 2 2 | 17 | | 0.341513 |
| 2 1 | 3 2 | 18 | | -0.198813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.026163 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.023154 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024800 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.025789 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.024568 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029678 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.025328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022868
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4465383529 12.1509266863
2 0.6196860226 16.8625144494
3 0.6793470393 18.4859732988
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.726910881445590
@@ 3 2 -111.553763211825910
@@ 3 3 -111.494102195066702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8344 %
Double Excitation Contribution : 3.1656 %
||T1||/||T2|| : 5.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068299 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.085504 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.037334 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.043801 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.044612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution : 2.3114 %
||T1||/||T2|| : 6.5011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.963158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.036367 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.043233 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.038479 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.050346 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.036571 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.034997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8137 %
Double Excitation Contribution : 4.1863 %
||T1||/||T2|| : 4.7841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.934054 |
| 3 1 | 2 2 | 17 | | 0.200735 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064106 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054236 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.076091 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055786 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.052302 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.042620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040921
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3731131904 10.1529263783
2 0.5708631252 15.5339758302
3 0.6497957845 17.6818427506
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.800336043965714
@@ 3 2 -111.602586109217668
@@ 3 3 -111.523653449864895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4997 %
Double Excitation Contribution (+/-): 0.1071 % / 0.3932 %
||T1||/||T2|| : 14.1019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.915670 |
| 3 1 | 2 3 | 32 | | 0.340112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016921 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024925 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.018471 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3630 %
Double Excitation Contribution (+/-): 0.1484 % / 0.4886 %
||T1||/||T2|| : 12.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.365581 |
| 3 1 | 2 3 | 32 | | 0.903067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.017198 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.018011 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023704 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.3940 % / 0.9133 %
||T1||/||T2|| : 8.6886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.903977 |
| 3 1 | 2 2 | 17 | | 0.341513 |
| 3 1 | 3 2 | 18 | | -0.198813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029678 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.025328 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.026163 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.023154 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024800 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.025789 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.024568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022868
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7644293272 20.8011801249
2 0.7682087152 20.9040225041
3 0.9231059408 25.1189904203
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.409019907143531
@@ 4 2 -111.405240519134736
@@ 4 3 -111.250343293634245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2144 %
Double Excitation Contribution : 2.7856 %
||T1||/||T2|| : 5.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.645894 |
| 2 3 | 2 1 | 35 | | 0.218376 |
| 3 2 | 1 1 | 19 | | -0.645894 |
| 3 2 | 2 1 | 20 | | -0.218376 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.033914 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.033914 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.033914 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.033914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.033380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8605 %
Double Excitation Contribution : 3.1395 %
||T1||/||T2|| : 5.5545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.653183 |
| 2 3 | 2 1 | 35 | | 0.200737 |
| 3 2 | 1 1 | 19 | | 0.653183 |
| 3 2 | 2 1 | 20 | | 0.200737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.039904 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.036387 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.039904 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.036387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8171 %
Double Excitation Contribution : 3.1829 %
||T1||/||T2|| : 5.5153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.302267 |
| 3 2 | 2 1 | 20 | | 0.302267 |
| 4 1 | 1 3 | 13 | | 0.871919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.070230 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.048510 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.037200 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | 0.044862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035681
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7383183135 20.0906632986
2 0.7641610873 20.7938809459
3 0.8960635160 24.3831286096
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.435130920859052
@@ 4 2 -111.409288147043284
@@ 4 3 -111.277385718413313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1947 %
Double Excitation Contribution (+/-): 0.2284 % / 0.5769 %
||T1||/||T2|| : 11.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.626842 |
| 2 3 | 2 1 | 35 | | 0.248693 |
| 3 2 | 1 1 | 19 | | 0.626842 |
| 3 2 | 2 1 | 20 | | 0.248693 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004877 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.003709 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004877 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.004483 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.003819 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.004483 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.003709 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.003819 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004479 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.003648 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.003702 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.004676 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005223 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005681 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.006356 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005223 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.006356 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005681 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.003648 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004479 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.003702 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004676 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.008416 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.008506 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010491 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.012179 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015146 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013890 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.004183 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.004067 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013421 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011804 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.004057 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004886 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015146 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013890 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.003886 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004133 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | -0.004183 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | 0.004067 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004100 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.004759 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004529 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013421 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.003886 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011569 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011804 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.004319 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.004466 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004517 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.003687 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005744 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005421 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.010285 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.014204 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.004883 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.006546 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006251 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.005824 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.005958 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.005859 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004398 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004100 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.004759 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004529 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.004319 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.004466 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005744 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005421 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.010285 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.014204 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.004883 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.006546 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.006251 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.005824 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.005958 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.005859 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004398 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007111 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.004057 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004886 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.003670 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.004133 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.008416 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.008506 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010491 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.012179 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004517 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011569 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007111 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.003687 |
| 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.003670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.003590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9781 %
Double Excitation Contribution (+/-): 0.2714 % / 0.7505 %
||T1||/||T2|| : 9.8417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.651589 |
| 2 3 | 2 1 | 35 | | 0.220401 |
| 3 2 | 1 1 | 19 | | -0.651589 |
| 3 2 | 2 1 | 20 | | -0.220401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006231 |
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005872 |
| 3 2 1 1 | 1 1 3 1 | 31 1 | (-) 31 | -0.005374 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | 0.004231 |
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.007604 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | 0.005361 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005872 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | 0.005361 |
| 3 2 1 1 | 1 1 1 3 | 1 31 | (+) 2341 | -0.007430 |
| 3 2 1 1 | 1 1 1 3 | 1 31 | (-) 2341 | -0.005374 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.017188 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010052 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.006478 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.010052 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | (-) 2450 | -0.004263 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004231 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.006478 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.004780 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.004422 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004972 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | 0.004780 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.004972 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.004780 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.004972 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.004422 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004780 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004972 |
| 4 1 2 2 | 4 10 1 1 | 49 55 | (-) 4261 | -0.005906 |
| 4 1 2 2 | 4 14 1 1 | 49 59 | (+) 4573 | 0.004100 |
| 1 1 3 2 | 22 1 1 1 | 73 46 | (-) 3583 | 0.005906 |
| 1 1 3 2 | 23 1 1 1 | 74 46 | (+) 3584 | -0.004100 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.009148 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.009278 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.011337 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.013158 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.018868 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.015298 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.004478 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.004351 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.015323 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012386 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.005641 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.018868 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015298 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004288 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.005136 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | 0.004478 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | -0.004351 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | 0.004529 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.005074 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.004798 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.015323 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.013132 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012386 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (+) 8360 | -0.004085 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | 0.004820 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.006126 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005797 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.010815 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.015641 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005136 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.006525 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006503 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.006207 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.006463 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.006431 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004660 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004529 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.005074 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004798 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.005136 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.006126 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.005797 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.010815 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.015641 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005136 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.006525 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006503 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.006207 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.006463 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.006431 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | -0.004660 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.008188 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.005641 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004288 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009148 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009278 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.011337 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.013158 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (+) 10025 | 0.004085 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004820 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.013132 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.008188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.004043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4496 %
Double Excitation Contribution (+/-): 0.1105 % / 0.4399 %
||T1||/||T2|| : 13.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.970514 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.019022 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014838
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -112.1734492343846483
Iter. 1: Coupled cluster CCSD energy : -112.1795177894681501
Iter. 2: Coupled cluster CCSD energy : -112.1839152283817498
Iter. 3: Coupled cluster CCSD energy : -112.1838186748225468
Iter. 4: Coupled cluster CCSD energy : -112.1838094581619316
Iter. 5: Coupled cluster CCSD energy : -112.1838147349391619
Iter. 6: Coupled cluster CCSD energy : -112.1838136184855728
Iter. 7: Coupled cluster CCSD energy : -112.1838136897522844
Iter. 8: Coupled cluster CCSD energy : -112.1838136794902283
Iter. 9: Coupled cluster CCSD energy : -112.1838136685637863
Iter. 10: Coupled cluster CCSD energy : -112.1838136647029387
CCSD energy converged to within 0.10D-07 is -112.183813664703
Final 2-norm of the CC vector function: 1.56434608D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8652180288
Total RSTAR energy: -112.1734492344
Total CCSD energy: -112.1838136647
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4826003978 13.1322248443
2 0.5697540786 15.5037971391
3 0.7191681290 19.5695602705
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.701213266907899
@@ 1 2 -111.614059586060350
@@ 1 3 -111.464645535676681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6958 %
Double Excitation Contribution : 4.3042 %
||T1||/||T2|| : 4.7152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.970357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068071 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.088452 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.045865 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068236 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5865 %
Double Excitation Contribution : 3.4135 %
||T1||/||T2|| : 5.3193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.966905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.046033 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.114910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196557
Printed all double excitations greater than 0.036951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6310 %
Double Excitation Contribution : 4.3690 %
||T1||/||T2|| : 4.6785
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 | 28 | | 0.947801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.057838 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.057265 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.054637 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.054172 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.054637 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.054172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041804
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4544323190 12.3657324307
2 0.5029012775 13.6846398811
3 0.6817612222 18.5516665572
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.729381345668770
@@ 1 2 -111.680912387225746
@@ 1 3 -111.502052442486260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0483 %
Double Excitation Contribution (+/-): 0.1711 % / 0.7806 %
||T1||/||T2|| : 10.2017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.938476 |
| 1 1 | 2 3 | 56 | | -0.297399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034393 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.021521 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031820 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.0948 % / 0.6051 %
||T1||/||T2|| : 11.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.301560 |
| 1 1 | 2 3 | 56 | | 0.940711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040627 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.019452 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017178 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.018889 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.018889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8032 %
Double Excitation Contribution (+/-): 0.3704 % / 0.8264 %
||T1||/||T2|| : 9.0859
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 | 28 | | 0.894396 |
| 2 2 | 1 1 | 82 | | -0.243175 |
| 3 3 | 1 1 | 97 | | -0.243175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.022013 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.024363 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.025381 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.024363 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.025381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021880
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4422195660 12.0334065143
2 0.6175907947 16.8055003995
3 0.6831634150 18.5898221642
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.741594098750085
@@ 2 2 -111.566222869987357
@@ 2 3 -111.500650249685293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1859 %
Double Excitation Contribution : 4.8141 %
||T1||/||T2|| : 4.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078982 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.110828 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.049005 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.044409 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.052351 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.050021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195127
Printed all double excitations greater than 0.043882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5168 %
Double Excitation Contribution : 3.4832 %
||T1||/||T2|| : 5.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.957786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.059496 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.065926 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.046683 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.042666 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.047530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3061 %
Double Excitation Contribution : 4.6939 %
||T1||/||T2|| : 4.5060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.925092 |
| 2 1 | 2 2 | 17 | | 0.219272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075267 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054709 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.048224 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057989 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.050446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195250
Printed all double excitations greater than 0.043331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3723497420 10.1321518903
2 0.5679204257 15.4539009039
3 0.6521245614 17.7452119921
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.811463922694728
@@ 2 2 -111.615893239019783
@@ 2 3 -111.531689103335310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2727 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6250 %
||T1||/||T2|| : 11.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.916267 |
| 2 1 | 2 3 | 32 | | 0.335566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022819 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.034170 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018323 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.022835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.1494 % / 0.8319 %
||T1||/||T2|| : 10.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.359786 |
| 2 1 | 2 3 | 32 | | 0.903687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.020739 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.024673 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.032534 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.032195 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.021442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6385 %
Double Excitation Contribution (+/-): 0.3224 % / 1.0392 %
||T1||/||T2|| : 8.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.893481 |
| 2 1 | 2 2 | 17 | | 0.359378 |
| 2 1 | 3 2 | 18 | | -0.209531 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.024253 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027868 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023337
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4422195660 12.0334065143
2 0.6175907947 16.8055003995
3 0.6831634150 18.5898221642
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.741594098750085
@@ 3 2 -111.566222869987342
@@ 3 3 -111.500650249685293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1859 %
Double Excitation Contribution : 4.8141 %
||T1||/||T2|| : 4.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078982 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.110828 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.049005 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.044409 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.050021 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.052351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195127
Printed all double excitations greater than 0.043882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5168 %
Double Excitation Contribution : 3.4832 %
||T1||/||T2|| : 5.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.957786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.059496 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.046683 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.065926 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.042666 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.047530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3061 %
Double Excitation Contribution : 4.6939 %
||T1||/||T2|| : 4.5060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.925092 |
| 3 1 | 2 2 | 17 | | 0.219272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057989 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.050446 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075267 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054709 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.048224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195250
Printed all double excitations greater than 0.043331
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3723497420 10.1321518903
2 0.5679204257 15.4539009039
3 0.6521245614 17.7452119921
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.811463922694728
@@ 3 2 -111.615893239019769
@@ 3 3 -111.531689103335310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2727 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6250 %
||T1||/||T2|| : 11.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.916267 |
| 3 1 | 2 3 | 32 | | 0.335566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022819 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.034170 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.022835 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.1494 % / 0.8319 %
||T1||/||T2|| : 10.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.359786 |
| 3 1 | 2 3 | 32 | | 0.903687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.020739 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.024673 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.032534 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.032195 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.021442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6385 %
Double Excitation Contribution (+/-): 0.3224 % / 1.0392 %
||T1||/||T2|| : 8.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.893481 |
| 3 1 | 2 2 | 17 | | 0.359378 |
| 3 1 | 3 2 | 18 | | -0.209531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027868 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024226 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.024253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023337
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7601227057 20.6839909917
2 0.7611952331 20.7131759474
3 0.9046947530 24.6179965154
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.423690958994570
@@ 4 2 -111.422618431575984
@@ 4 3 -111.279118911747219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8419 %
Double Excitation Contribution : 6.1581 %
||T1||/||T2|| : 3.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.636537 |
| 2 3 | 2 1 | 35 | | 0.211153 |
| 3 2 | 1 1 | 19 | | 0.636537 |
| 3 2 | 2 1 | 20 | | 0.211153 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.105599 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.070753 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.070753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193744
Printed all double excitations greater than 0.049631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3961 %
Double Excitation Contribution : 3.6039 %
||T1||/||T2|| : 5.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.640404 |
| 2 3 | 2 1 | 35 | | 0.222369 |
| 3 2 | 1 1 | 19 | | -0.640404 |
| 3 2 | 2 1 | 20 | | -0.222369 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.010880 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.008243 |
| 3 2 1 1 | 2 1 3 1 | 32 1 | 32 | 0.007979 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.010162 |
| 3 2 1 1 | 4 1 2 2 | 19 16 | 1189 | -0.007724 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.010880 |
| 3 2 1 1 | 1 4 2 2 | 16 19 | 1420 | 0.007724 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1483 | 0.008243 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.030318 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.020156 |
| 3 2 1 1 | 1 2 1 3 | 1 32 | 2419 | -0.007979 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.030318 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.010162 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.020156 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.011607 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.012514 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.021737 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | 0.013381 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.011356 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | -0.012867 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.011607 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.012867 |
| 1 2 3 1 | 1 1 1 3 | 52 31 | 2392 | -0.008801 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.021737 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | -0.013381 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.011356 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.011607 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.021737 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | 0.013381 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.011356 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.012867 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.012514 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.011607 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.021737 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | 0.013381 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.011356 |
| 3 1 1 2 | 1 13 3 1 | 31 58 | 4477 | 0.008801 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | -0.012867 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.016652 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.023564 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.032400 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.029947 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.009720 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | 0.007797 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.032400 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.025411 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.008807 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | -0.008673 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.032400 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.029947 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | -0.008070 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.016232 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | 0.007797 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.007962 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.009398 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010851 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.032400 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.025411 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.009955 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | 0.011490 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.007947 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.010479 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.036966 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.016232 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.015265 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | 9807 | -0.016022 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | 0.014637 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.010524 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.007962 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.009398 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010851 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.009955 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.011490 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.016232 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | -0.007797 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.010479 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.036966 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.016232 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.015265 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | 8142 | 0.016022 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | -0.014637 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.010524 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.008807 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | 0.008673 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | 0.008070 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.016652 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.023564 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.009720 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | 0.007797 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.007947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.007594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6706 %
Double Excitation Contribution : 12.3294 %
||T1||/||T2|| : 2.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.197833 |
| 3 2 | 2 1 | 20 | | 0.197833 |
| 4 1 | 1 3 | 13 | | 0.873610 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.195702 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.121343 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072004 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.121343 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.090975 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.187265
Printed all double excitations greater than 0.070227
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7350521764 20.0017871870
2 0.7549972596 20.5445205097
3 0.8901062996 24.2210245074
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.448761488281249
@@ 4 2 -111.428816405057830
@@ 4 3 -111.293707365054772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0424 %
Double Excitation Contribution (+/-): 0.2083 % / 0.7493 %
||T1||/||T2|| : 10.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.624243 |
| 2 3 | 2 1 | 35 | | 0.252640 |
| 3 2 | 1 1 | 19 | | 0.624243 |
| 3 2 | 2 1 | 20 | | 0.252640 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005160 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003970 |
| 3 2 1 1 | 2 1 3 1 | 32 1 | (-) 32 | 0.004038 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005018 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005160 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1483 | 0.003970 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.011644 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.008189 |
| 3 2 1 1 | 1 2 1 3 | 1 32 | (-) 2419 | -0.004038 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.011644 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005018 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.008189 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004010 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.003978 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.004130 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005452 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.004515 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004070 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004571 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004369 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005347 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005711 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006248 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.009280 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.005659 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004621 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005711 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.009280 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.005659 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004621 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006248 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.004130 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004070 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.003978 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004010 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005452 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004571 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004369 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.004515 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005347 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.007314 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.007930 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008621 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011196 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015144 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015099 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004301 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005282 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004132 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.003954 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.011898 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011263 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004272 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015144 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015099 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.003973 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004004 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004907 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004661 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.003973 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005288 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.011898 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009316 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011263 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005281 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005559 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004124 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004238 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.003935 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004739 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005081 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004043 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011448 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.017271 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.003948 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.007983 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007457 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.007480 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.006708 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.007501 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.006925 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005074 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004661 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.003973 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005288 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005281 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005559 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004739 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005081 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004043 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011448 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.017271 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.003948 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.007983 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007457 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.007480 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.006708 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.007501 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.006925 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005074 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.005910 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004272 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.003973 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004004 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.004907 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.007314 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007930 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008621 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011196 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004301 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005282 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004132 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.003954 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004124 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004238 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.003935 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009316 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.005910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.003914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1350 %
Double Excitation Contribution (+/-): 0.2422 % / 1.6227 %
||T1||/||T2|| : 7.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.643272 |
| 2 3 | 2 1 | 35 | | 0.230827 |
| 3 2 | 1 1 | 19 | | -0.643272 |
| 3 2 | 2 1 | 20 | | -0.230827 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.056088 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.036998 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.036998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.1162 % / 0.9344 %
||T1||/||T2|| : 9.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.966334 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020714 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020714 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.020995 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.020995 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.028723 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.034901 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.021225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -112.1838136647029387
Iter. 1: Coupled cluster CC3 energy : -112.1926490988244609
Iter. 2: Coupled cluster CC3 energy : -112.1927555729265862
Iter. 3: Coupled cluster CC3 energy : -112.1929317212462962
Iter. 4: Coupled cluster CC3 energy : -112.1929489453136455
Iter. 5: Coupled cluster CC3 energy : -112.1929448834562919
Iter. 6: Coupled cluster CC3 energy : -112.1929453844128375
Iter. 7: Coupled cluster CC3 energy : -112.1929453515656405
Iter. 8: Coupled cluster CC3 energy : -112.1929453436480770
CC3 energy converged to within 0.10D-07 is -112.192945343648
Final 2-norm of the CC vector function: 6.89542894D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8652180288
Total RSTAR energy: -112.1838136647
Total CC3 energy: -112.1929453436
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.719168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4806372505 13.0788048887
2 0.5678903225 15.4530817552
3 0.7182614659 19.5448887115
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.712308093159507
@@ 1 2 -111.625055021127409
@@ 1 3 -111.474683877759773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7964 %
Double Excitation Contribution : 5.2036 %
||T1||/||T2|| : 4.2682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079060 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096040 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049845 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.076911 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.076911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1440 %
Double Excitation Contribution : 3.8560 %
||T1||/||T2|| : 4.9934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.965565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048619 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120791 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.039790 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.039790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3026 %
Double Excitation Contribution : 5.6974 %
||T1||/||T2|| : 4.0684
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 | 28 | | 0.939608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070245 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.062688 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.053724 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067644 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.061325 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067644 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.061325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
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= 0.718261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480637 13.078811
2 0.567890 15.453085
3 0.718260 19.544840
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.474685668780296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7964 %
Double Excitation Contribution : 5.2036 %
||T1||/||T2|| : 4.2682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079060 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096040 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049845 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.076911 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.076911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1440 %
Double Excitation Contribution : 3.8560 %
||T1||/||T2|| : 4.9934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.965565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048620 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120791 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.039790 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.039790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3026 %
Double Excitation Contribution : 5.6974 %
||T1||/||T2|| : 4.0684
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 | 28 | | 0.939608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070245 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.062688 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.053724 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067644 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.061325 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067644 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.061325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
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= 0.567890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480774 13.082531
2 0.567980 15.455524
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.624965260179110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8436 %
Double Excitation Contribution : 5.1564 %
||T1||/||T2|| : 4.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078367 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.095580 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049655 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.076503 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.076503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194775
Printed all double excitations greater than 0.045416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1652 %
Double Excitation Contribution : 3.8348 %
||T1||/||T2|| : 5.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.965648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048473 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120471 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.039575 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.039575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039165
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480850 13.084595
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.712095304603878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8680 %
Double Excitation Contribution : 5.1320 %
||T1||/||T2|| : 4.2995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078008 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.095340 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049563 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.076285 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.076285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194800
Printed all double excitations greater than 0.045308
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.681761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4529682202 12.3258922760
2 0.5026254625 13.6771345726
3 0.6819734076 18.5574404153
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.739977123402483
@@ 1 2 -111.690319881190348
@@ 1 3 -111.510971936043475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8628 %
Double Excitation Contribution (+/-): 0.2057 % / 0.9315 %
||T1||/||T2|| : 9.3238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.937861 |
| 1 1 | 2 3 | 56 | | -0.296255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037713 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022661 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.035637 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.035637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.1134 % / 0.7037 %
||T1||/||T2|| : 11.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.288465 |
| 1 1 | 2 3 | 56 | | 0.944221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.044477 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.020193 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.020989 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.020989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4460 %
Double Excitation Contribution (+/-): 0.5024 % / 1.0515 %
||T1||/||T2|| : 7.9593
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 | 28 | | 0.888745 |
| 2 2 | 1 1 | 82 | | -0.248403 |
| 3 3 | 1 1 | 97 | | -0.248403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.025055 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.027007 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.029628 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.028449 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.027007 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.029628 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.028449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024932
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= 0.681973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452968 12.325894
2 0.502626 13.677137
3 0.681974 18.557457
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.510971317699344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8628 %
Double Excitation Contribution (+/-): 0.2057 % / 0.9315 %
||T1||/||T2|| : 9.3238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.937860 |
| 1 1 | 2 3 | 56 | | -0.296256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037713 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022661 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.035637 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.035637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1829 %
Double Excitation Contribution (+/-): 0.1134 % / 0.7037 %
||T1||/||T2|| : 11.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.288466 |
| 1 1 | 2 3 | 56 | | 0.944221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.044477 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.020193 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.020989 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.020989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4460 %
Double Excitation Contribution (+/-): 0.5024 % / 1.0515 %
||T1||/||T2|| : 7.9593
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 | 28 | | 0.888745 |
| 2 2 | 1 1 | 82 | | -0.248403 |
| 3 3 | 1 1 | 97 | | -0.248403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.025055 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.027007 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.029628 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.028449 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.027007 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.029628 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.028449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024932
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= 0.502626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453102 12.329529
2 0.502665 13.678224
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.690279863438690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8725 %
Double Excitation Contribution (+/-): 0.2040 % / 0.9235 %
||T1||/||T2|| : 9.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.937886 |
| 1 1 | 2 3 | 56 | | -0.296345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037477 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022602 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.035444 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.035444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1892 %
Double Excitation Contribution (+/-): 0.1123 % / 0.6984 %
||T1||/||T2|| : 11.0608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.289234 |
| 1 1 | 2 3 | 56 | | 0.944023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.044221 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.020157 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.020886 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.020886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018008
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453137 12.330491
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.739808115779596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8747 %
Double Excitation Contribution (+/-): 0.2036 % / 0.9217 %
||T1||/||T2|| : 9.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.937905 |
| 1 1 | 2 3 | 56 | | -0.296319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037427 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022592 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.035403 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.035403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021216
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.683163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4406476897 11.9906335854
2 0.6161809538 16.7671366774
3 0.6821771481 18.5629844749
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.752297653955836
@@ 2 2 -111.576764389822472
@@ 2 3 -111.510768195597194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3853 %
Double Excitation Contribution : 5.6147 %
||T1||/||T2|| : 4.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090016 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118538 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051785 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.058642 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.056418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8571 %
Double Excitation Contribution : 4.1429 %
||T1||/||T2|| : 4.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.955098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.044029 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067259 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.073007 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052202 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048026 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9441 %
Double Excitation Contribution : 6.0559 %
||T1||/||T2|| : 3.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.918171 |
| 2 1 | 2 2 | 17 | | 0.219041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.090344 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.061694 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.058757 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071344 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.057327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049218
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= 0.682177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440648 11.990651
2 0.616182 16.767160
3 0.682176 18.562957
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.510769216373973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3853 %
Double Excitation Contribution : 5.6147 %
||T1||/||T2|| : 4.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090016 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118538 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051785 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.058642 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.056418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8571 %
Double Excitation Contribution : 4.1429 %
||T1||/||T2|| : 4.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.955097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.044028 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067259 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.073007 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052202 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048026 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9441 %
Double Excitation Contribution : 6.0559 %
||T1||/||T2|| : 3.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.918171 |
| 2 1 | 2 2 | 17 | | 0.219041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.090344 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.061694 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.058757 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071344 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.057327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049218
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= 0.616182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440702 11.992114
2 0.616252 16.769067
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.576693452445014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4027 %
Double Excitation Contribution : 5.5973 %
||T1||/||T2|| : 4.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089730 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118351 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051734 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.058515 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.056287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8702 %
Double Excitation Contribution : 4.1298 %
||T1||/||T2|| : 4.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.955161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043813 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067081 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.072897 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052110 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.047893 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040644
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440838 11.995819
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440838 11.995816
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.752107185616850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4452 %
Double Excitation Contribution : 5.5548 %
||T1||/||T2|| : 4.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089034 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.117914 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051608 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.058211 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.055972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194366
Printed all double excitations greater than 0.047137
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.652125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3717938296 10.1170247441
2 0.5669228859 15.4267564660
3 0.6516037053 17.7310387773
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.821151514051238
@@ 2 2 -111.626022457733356
@@ 2 3 -111.541341638356826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.1173 % / 0.7211 %
||T1||/||T2|| : 10.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.916214 |
| 2 1 | 2 3 | 32 | | 0.334268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025804 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036430 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020279 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8439 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9792 %
||T1||/||T2|| : 9.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.358788 |
| 2 1 | 2 3 | 32 | | 0.903239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.023121 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.027863 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036802 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034398 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2517 %
Double Excitation Contribution (+/-): 0.4231 % / 1.3252 %
||T1||/||T2|| : 7.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.891760 |
| 2 1 | 2 2 | 17 | | 0.357121 |
| 2 1 | 3 2 | 18 | | -0.211302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027143 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.029612 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034157 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026445
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= 0.651604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371794 10.117027
2 0.566923 15.426757
3 0.651602 17.731001
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.541343023976978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.1173 % / 0.7211 %
||T1||/||T2|| : 10.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.916214 |
| 2 1 | 2 3 | 32 | | 0.334267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025804 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036430 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020279 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8439 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9792 %
||T1||/||T2|| : 9.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.358786 |
| 2 1 | 2 3 | 32 | | 0.903240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.023121 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.027863 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036802 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034398 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2517 %
Double Excitation Contribution (+/-): 0.4231 % / 1.3252 %
||T1||/||T2|| : 7.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.891760 |
| 2 1 | 2 2 | 17 | | 0.357121 |
| 2 1 | 3 2 | 18 | | -0.211302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027143 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.029612 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034157 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026445
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= 0.566923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371850 10.118555
2 0.566989 15.428546
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.625956693663952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1638 %
Double Excitation Contribution (+/-): 0.1170 % / 0.7192 %
||T1||/||T2|| : 10.8900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.916240 |
| 2 1 | 2 3 | 32 | | 0.334249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025730 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036371 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020235 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8477 %
Double Excitation Contribution (+/-): 0.1762 % / 0.9761 %
||T1||/||T2|| : 9.2620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.358676 |
| 2 1 | 2 3 | 32 | | 0.903304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.023079 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.027792 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036714 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034350 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021469
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371973 10.121908
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371973 10.121907
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.820972083442754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1696 %
Double Excitation Contribution (+/-): 0.1164 % / 0.7140 %
||T1||/||T2|| : 10.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.916301 |
| 2 1 | 2 3 | 32 | | 0.334200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025525 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036218 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020134 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018225
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.683163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4406476897 11.9906335854
2 0.6161809538 16.7671366774
3 0.6821771481 18.5629844749
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.752297653955836
@@ 3 2 -111.576764389822458
@@ 3 3 -111.510768195597194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3853 %
Double Excitation Contribution : 5.6147 %
||T1||/||T2|| : 4.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090016 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118538 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051785 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.056418 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.058642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8571 %
Double Excitation Contribution : 4.1429 %
||T1||/||T2|| : 4.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.955098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.044029 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067259 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052202 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.073007 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048026 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9441 %
Double Excitation Contribution : 6.0559 %
||T1||/||T2|| : 3.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.918171 |
| 3 1 | 2 2 | 17 | | 0.219041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071344 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.057327 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.090344 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.061694 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.058757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049218
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= 0.682177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440648 11.990651
2 0.616182 16.767160
3 0.682176 18.562957
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.510769216373973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3853 %
Double Excitation Contribution : 5.6147 %
||T1||/||T2|| : 4.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090016 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118538 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051785 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.056418 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.058642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8571 %
Double Excitation Contribution : 4.1429 %
||T1||/||T2|| : 4.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.955097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.044028 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067259 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052202 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.073007 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048026 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9441 %
Double Excitation Contribution : 6.0559 %
||T1||/||T2|| : 3.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.918171 |
| 3 1 | 2 2 | 17 | | 0.219041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071344 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.057327 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.090344 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.061694 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.058757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049218
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= 0.616182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440702 11.992114
2 0.616252 16.769067
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.576693452444999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4027 %
Double Excitation Contribution : 5.5973 %
||T1||/||T2|| : 4.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089730 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118351 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051734 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.056287 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.058515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8702 %
Double Excitation Contribution : 4.1298 %
||T1||/||T2|| : 4.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.955161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043813 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067081 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052110 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.072897 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.047893 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040644
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440838 11.995819
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440838 11.995816
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.752107185616836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4452 %
Double Excitation Contribution : 5.5548 %
||T1||/||T2|| : 4.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089034 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.117914 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051608 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.055972 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.058211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194366
Printed all double excitations greater than 0.047137
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.652125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3717938296 10.1170247441
2 0.5669228859 15.4267564660
3 0.6516037053 17.7310387773
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.821151514051223
@@ 3 2 -111.626022457733328
@@ 3 3 -111.541341638356826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.1173 % / 0.7211 %
||T1||/||T2|| : 10.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.916214 |
| 3 1 | 2 3 | 32 | | 0.334268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025804 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036430 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025497 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8439 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9792 %
||T1||/||T2|| : 9.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.358788 |
| 3 1 | 2 3 | 32 | | 0.903239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.023121 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.027863 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036802 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034398 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2517 %
Double Excitation Contribution (+/-): 0.4231 % / 1.3252 %
||T1||/||T2|| : 7.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.891760 |
| 3 1 | 2 2 | 17 | | 0.357121 |
| 3 1 | 3 2 | 18 | | -0.211302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034157 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027530 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027143 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.029612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026445
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= 0.651604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371794 10.117027
2 0.566923 15.426757
3 0.651602 17.731001
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.541343023976978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.1173 % / 0.7211 %
||T1||/||T2|| : 10.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.916214 |
| 3 1 | 2 3 | 32 | | 0.334267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025804 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036430 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025497 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8439 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9792 %
||T1||/||T2|| : 9.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.358786 |
| 3 1 | 2 3 | 32 | | 0.903240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.023121 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.027863 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036802 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034398 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2517 %
Double Excitation Contribution (+/-): 0.4231 % / 1.3252 %
||T1||/||T2|| : 7.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.891760 |
| 3 1 | 2 2 | 17 | | 0.357121 |
| 3 1 | 3 2 | 18 | | -0.211302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034157 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027530 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027143 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.029612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026445
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= 0.566923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371850 10.118555
2 0.566989 15.428546
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.625956693663923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1638 %
Double Excitation Contribution (+/-): 0.1170 % / 0.7192 %
||T1||/||T2|| : 10.8900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.916240 |
| 3 1 | 2 3 | 32 | | 0.334249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025730 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036371 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025446 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8477 %
Double Excitation Contribution (+/-): 0.1762 % / 0.9761 %
||T1||/||T2|| : 9.2620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.358676 |
| 3 1 | 2 3 | 32 | | 0.903304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.023079 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.027792 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036714 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034350 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021469
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371973 10.121908
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371973 10.121907
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.820972083442754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1696 %
Double Excitation Contribution (+/-): 0.1164 % / 0.7140 %
||T1||/||T2|| : 10.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.916301 |
| 3 1 | 2 3 | 32 | | 0.334200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025525 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036218 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025314 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018225
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.904695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7558238675 20.5670136545
2 0.7591336379 20.6570770872
3 0.8917751687 24.2664367432
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.437121476114697
@@ 4 2 -111.433811705763148
@@ 4 3 -111.301170174991029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0370 %
Double Excitation Contribution : 8.9630 %
||T1||/||T2|| : 3.1870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.626628 |
| 2 3 | 2 1 | 35 | | 0.206531 |
| 3 2 | 1 1 | 19 | | 0.626628 |
| 3 2 | 2 1 | 20 | | 0.206531 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.149324 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.091209 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.091209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.190827
Printed all double excitations greater than 0.059876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5541 %
Double Excitation Contribution : 4.4459 %
||T1||/||T2|| : 4.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.638549 |
| 2 3 | 2 1 | 35 | | 0.218573 |
| 3 2 | 1 1 | 19 | | -0.638549 |
| 3 2 | 2 1 | 20 | | -0.218573 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.045361 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.045361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7713 %
Double Excitation Contribution : 25.2287 %
||T1||/||T2|| : 1.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.817170 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.336627 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.184175 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.109738 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.184175 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.103675 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.109738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.172941
Printed all double excitations greater than 0.100456
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= 0.891775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755847 20.567642
2 0.759141 20.657275
3 0.891850 24.268471
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.301095418018761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0532 %
Double Excitation Contribution : 8.9468 %
||T1||/||T2|| : 3.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.626697 |
| 2 3 | 2 1 | 35 | | 0.206531 |
| 3 2 | 1 1 | 19 | | 0.626697 |
| 3 2 | 2 1 | 20 | | 0.206531 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.149063 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.091103 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.091103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.190844
Printed all double excitations greater than 0.059822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5576 %
Double Excitation Contribution : 4.4424 %
||T1||/||T2|| : 4.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.638569 |
| 2 3 | 2 1 | 35 | | 0.218566 |
| 3 2 | 1 1 | 19 | | -0.638569 |
| 3 2 | 2 1 | 20 | | -0.218566 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.045333 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.045333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8461 %
Double Excitation Contribution : 25.1539 %
||T1||/||T2|| : 1.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.817660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.335873 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.183922 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.109588 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.183922 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.103648 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.109588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.173027
Printed all double excitations greater than 0.100307
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= 0.759141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756068 20.573648
2 0.759209 20.659141
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.433735857479945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2139 %
Double Excitation Contribution : 8.7861 %
||T1||/||T2|| : 3.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.627295 |
| 2 3 | 2 1 | 35 | | 0.206736 |
| 3 2 | 1 1 | 19 | | 0.627295 |
| 3 2 | 2 1 | 20 | | 0.206736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.146537 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.090042 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.090042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5964 %
Double Excitation Contribution : 4.4036 %
||T1||/||T2|| : 4.6593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.638721 |
| 2 3 | 2 1 | 35 | | 0.218581 |
| 3 2 | 1 1 | 19 | | -0.638721 |
| 3 2 | 2 1 | 20 | | -0.218581 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.044882 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.044882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.041969
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756071 20.573738
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.436874355100386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2139 %
Double Excitation Contribution : 8.7861 %
||T1||/||T2|| : 3.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.627295 |
| 2 3 | 2 1 | 35 | | 0.206736 |
| 3 2 | 1 1 | 19 | | 0.627295 |
| 3 2 | 2 1 | 20 | | 0.206736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.146537 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.090042 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.090042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059283
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.890106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7341153980 19.9762961494
2 0.7504227952 20.4200429998
3 0.8885846819 24.1796191836
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.458829945650564
@@ 4 2 -111.442522548460730
@@ 4 3 -111.304360661699434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8175 %
Double Excitation Contribution (+/-): 0.2631 % / 0.9194 %
||T1||/||T2|| : 9.1413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.625301 |
| 2 3 | 2 1 | 35 | | 0.249030 |
| 3 2 | 1 1 | 19 | | 0.625301 |
| 3 2 | 2 1 | 20 | | 0.249030 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005871 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005249 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005871 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.013373 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.009496 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.013373 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005249 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.009496 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004487 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004368 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005087 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005877 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005048 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004388 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004924 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004649 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005563 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006238 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006557 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010375 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006173 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004986 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006238 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010375 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006173 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004986 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006557 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005087 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004388 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004368 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004487 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005877 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004924 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004649 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005048 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005563 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009170 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009577 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010219 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.013013 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.018099 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016611 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004937 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.006013 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004481 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014440 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012568 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004679 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.018099 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016611 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004529 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004369 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005246 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004871 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005402 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014440 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010526 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012568 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005911 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005910 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004625 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004718 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005177 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005409 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004810 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.014269 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.021148 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004450 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008895 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008179 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008283 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007362 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008329 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007574 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005219 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004871 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005402 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005911 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005910 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005177 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005409 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004810 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.014269 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.021148 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004450 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008895 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008179 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008283 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007362 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008329 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007574 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005219 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006431 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004679 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004529 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004369 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005246 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009170 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009577 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010219 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.013013 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004937 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.006013 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004481 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004625 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004718 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010526 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.004350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2181 %
Double Excitation Contribution (+/-): 0.3107 % / 2.4712 %
||T1||/||T2|| : 5.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.640751 |
| 2 3 | 2 1 | 35 | | 0.228041 |
| 3 2 | 1 1 | 19 | | -0.640751 |
| 3 2 | 2 1 | 20 | | -0.228041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.081267 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.048591 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.048591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7036 %
Double Excitation Contribution (+/-): 0.1407 % / 1.1557 %
||T1||/||T2|| : 8.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.959973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.027303 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.027303 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.023321 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.023321 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.031838 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.036598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
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= 0.888585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734114 19.976246
2 0.750422 20.420012
3 0.888585 24.179620
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.304360629431969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8175 %
Double Excitation Contribution (+/-): 0.2631 % / 0.9194 %
||T1||/||T2|| : 9.1413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.625301 |
| 2 3 | 2 1 | 35 | | 0.249030 |
| 3 2 | 1 1 | 19 | | 0.625301 |
| 3 2 | 2 1 | 20 | | 0.249030 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005871 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005249 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005871 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.013373 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.009496 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.013373 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005249 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.009496 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004487 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004368 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005087 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005877 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005048 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004388 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004924 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004649 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005563 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006238 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006557 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010375 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006173 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004986 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006238 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010375 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006173 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004986 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006557 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005087 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004388 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004368 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004487 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005877 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004924 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004649 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005048 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005563 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009170 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009577 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010219 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.013013 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.018099 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016611 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004937 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.006013 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004481 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014440 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012568 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004679 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.018099 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016611 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004529 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004369 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005246 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004871 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005402 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014440 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010526 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012568 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005911 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005910 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004625 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004718 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005177 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005409 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004810 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.014269 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.021148 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004450 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008895 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008179 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008283 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007362 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008329 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007574 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005219 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004871 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005402 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005911 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005910 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005177 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005409 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004810 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.014269 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.021148 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004450 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008895 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008179 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008283 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007362 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008329 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007574 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005219 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006431 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004679 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004529 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004369 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005246 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009170 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009577 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010219 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.013013 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004937 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.006013 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004481 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004625 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004718 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010526 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.004350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2181 %
Double Excitation Contribution (+/-): 0.3107 % / 2.4712 %
||T1||/||T2|| : 5.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.640751 |
| 2 3 | 2 1 | 35 | | 0.228041 |
| 3 2 | 1 1 | 19 | | -0.640751 |
| 3 2 | 2 1 | 20 | | -0.228041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.081267 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.048591 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.048591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7036 %
Double Excitation Contribution (+/-): 0.1407 % / 1.1557 %
||T1||/||T2|| : 8.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.959973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.027303 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.027303 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.023320 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.023320 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.031838 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.036598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
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= 0.750422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734143 19.977041
2 0.750677 20.426958
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= 0.750677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734143 19.977048
2 0.750677 20.426962
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.442268267172949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8277 %
Double Excitation Contribution (+/-): 0.2605 % / 0.9118 %
||T1||/||T2|| : 9.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.625369 |
| 2 3 | 2 1 | 35 | | 0.249009 |
| 3 2 | 1 1 | 19 | | 0.625369 |
| 3 2 | 2 1 | 20 | | 0.249009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005848 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005243 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005848 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.013311 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.009448 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.013311 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005243 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.009448 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004474 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004355 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005042 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005861 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005029 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004372 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004912 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004641 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005559 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006224 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006551 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010334 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006157 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004979 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006224 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010334 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006157 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004979 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006551 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005042 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004372 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004355 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004474 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005861 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004912 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004641 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005029 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005559 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009060 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009481 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010145 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.012933 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.017956 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016558 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004911 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005982 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004468 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014310 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012520 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004670 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.017956 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016558 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004503 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004354 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005232 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004868 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005402 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014310 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010479 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012520 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005882 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005896 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004608 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004699 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005166 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005402 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004777 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.014113 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.020953 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004428 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008860 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008150 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008252 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007339 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008301 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007557 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005220 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004868 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005402 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005882 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005896 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005166 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005402 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004777 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.014113 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.020953 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004428 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008860 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008150 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008252 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007339 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008301 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007557 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005220 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006416 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004670 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004503 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004354 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005232 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009060 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009481 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010145 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.012933 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004911 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005982 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004468 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004608 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004699 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010479 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.004331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2743 %
Double Excitation Contribution (+/-): 0.3072 % / 2.4185 %
||T1||/||T2|| : 5.9740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.640937 |
| 2 3 | 2 1 | 35 | | 0.228142 |
| 3 2 | 1 1 | 19 | | -0.640937 |
| 3 2 | 2 1 | 20 | | -0.228142 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.079692 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.047978 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.047978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033019
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.734143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734153 19.977317
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.458792435665828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8289 %
Double Excitation Contribution (+/-): 0.2602 % / 0.9109 %
||T1||/||T2|| : 9.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.625371 |
| 2 3 | 2 1 | 35 | | 0.249020 |
| 3 2 | 1 1 | 19 | | 0.625371 |
| 3 2 | 2 1 | 20 | | 0.249020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005844 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005242 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005844 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.013294 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.009439 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.013294 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005242 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.009439 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004470 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004354 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005037 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005860 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005027 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004371 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004910 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004640 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005557 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006221 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006549 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010330 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006155 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004977 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006221 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010330 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006155 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004977 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006549 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005037 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004371 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004354 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004470 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005860 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004910 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004640 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005027 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005557 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009052 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009474 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010138 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.012925 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.017943 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016549 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004907 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005977 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004467 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014298 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012514 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004667 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.017943 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016549 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004501 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004353 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005232 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004866 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005401 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014298 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010472 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012514 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005880 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005895 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004605 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004696 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005162 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005398 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004772 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.014098 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.020932 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004426 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008855 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008147 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008248 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007337 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008298 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007553 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005218 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004866 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005401 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005880 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005895 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005162 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005398 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004772 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.014098 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.020932 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004426 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008855 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008147 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008248 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007337 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008298 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007553 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005218 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006413 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004667 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004501 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004353 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005232 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009052 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009474 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010138 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.012925 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004907 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005977 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004467 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004605 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004696 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010472 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.004329
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.8652180288
Total MP2 energy: -112.1719815130
Total CC2 energy: -112.1734492344
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4848086 | 13.19231 | 106403.198 | 96.97 |
| ^1A1 | 2 | 0.5750165 | 15.64699 | 126201.531 | 98.01 |
| ^1A1 | 3 | 0.7138244 | 19.42415 | 156666.350 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4553323 | 12.39022 | 99933.878 | 99.30 |
| ^3A1 | 2 | 0.5035080 | 13.70115 | 110507.225 | 99.52 |
| ^3A1 | 3 | 0.6796067 | 18.49304 | 149156.418 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4465384 | 12.15093 | 98003.839 | 96.83 |
| ^1B1 | 2 | 0.6196860 | 16.86251 | 136005.360 | 97.69 |
| ^1B1 | 3 | 0.6793470 | 18.48597 | 149099.440 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3731132 | 10.15293 | 81888.879 | 99.50 |
| ^3B1 | 2 | 0.5708631 | 15.53398 | 125289.973 | 99.36 |
| ^3B1 | 3 | 0.6497958 | 17.68184 | 142613.689 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4465384 | 12.15093 | 98003.839 | 96.83 |
| ^1B2 | 2 | 0.6196860 | 16.86251 | 136005.360 | 97.69 |
| ^1B2 | 3 | 0.6793470 | 18.48597 | 149099.440 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3731132 | 10.15293 | 81888.879 | 99.50 |
| ^3B2 | 2 | 0.5708631 | 15.53398 | 125289.973 | 99.36 |
| ^3B2 | 3 | 0.6497958 | 17.68184 | 142613.689 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7644293 | 20.80118 | 167772.843 | 97.21 |
| ^1A2 | 2 | 0.7682087 | 20.90402 | 168602.323 | 96.86 |
| ^1A2 | 3 | 0.9231059 | 25.11899 | 202598.334 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7383183 | 20.09066 | 162042.138 | 99.19 |
| ^3A2 | 2 | 0.7641611 | 20.79388 | 167713.971 | 98.98 |
| ^3A2 | 3 | 0.8960635 | 24.38313 | 196663.208 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.6886405899
2 ^1A1 -111.5984327461
3 ^1A1 -111.4596248124
1 ^3A1 -111.7181169785
2 ^3A1 -111.6699412661
3 ^3A1 -111.4938425837
1 ^1B1 -111.7269108814
2 ^1B1 -111.5537632118
3 ^1B1 -111.4941021951
1 ^3B1 -111.8003360440
2 ^3B1 -111.6025861092
3 ^3B1 -111.5236534499
1 ^1B2 -111.7269108814
2 ^1B2 -111.5537632118
3 ^1B2 -111.4941021951
1 ^3B2 -111.8003360440
2 ^3B2 -111.6025861092
3 ^3B2 -111.5236534499
1 ^1A2 -111.4090199071
2 ^1A2 -111.4052405191
3 ^1A2 -111.2503432936
1 ^3A2 -111.4351309209
2 ^3A2 -111.4092881470
3 ^3A2 -111.2773857184
Total SCF energy: -111.8652180288
Total RSTAR energy: -112.1734492344
Total CCSD energy: -112.1838136647
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4826004 | 13.13222 | 105918.543 | 95.70 |
| ^1A1 | 2 | 0.5697541 | 15.50380 | 125046.565 | 96.59 |
| ^1A1 | 3 | 0.7191681 | 19.56956 | 157839.159 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4544323 | 12.36573 | 99736.365 | 99.05 |
| ^3A1 | 2 | 0.5029013 | 13.68464 | 110374.071 | 99.30 |
| ^3A1 | 3 | 0.6817612 | 18.55167 | 149629.292 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4422196 | 12.03341 | 97055.975 | 95.19 |
| ^1B1 | 2 | 0.6175908 | 16.80550 | 135545.511 | 96.52 |
| ^1B1 | 3 | 0.6831634 | 18.58982 | 149937.037 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3723497 | 10.13215 | 81721.322 | 99.27 |
| ^3B1 | 2 | 0.5679204 | 15.45390 | 124644.125 | 99.02 |
| ^3B1 | 3 | 0.6521246 | 17.74521 | 143124.796 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4422196 | 12.03341 | 97055.975 | 95.19 |
| ^1B2 | 2 | 0.6175908 | 16.80550 | 135545.511 | 96.52 |
| ^1B2 | 3 | 0.6831634 | 18.58982 | 149937.037 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3723497 | 10.13215 | 81721.322 | 99.27 |
| ^3B2 | 2 | 0.5679204 | 15.45390 | 124644.125 | 99.02 |
| ^3B2 | 3 | 0.6521246 | 17.74521 | 143124.796 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7601227 | 20.68399 | 166827.649 | 93.84 |
| ^1A2 | 2 | 0.7611952 | 20.71318 | 167063.042 | 96.40 |
| ^1A2 | 3 | 0.9046948 | 24.61800 | 198557.546 | 87.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7350522 | 20.00179 | 161325.304 | 99.04 |
| ^3A2 | 2 | 0.7549973 | 20.54452 | 165702.744 | 98.14 |
| ^3A2 | 3 | 0.8901063 | 24.22102 | 195355.750 | 98.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.7012132669
2 ^1A1 -111.6140595861
3 ^1A1 -111.4646455357
1 ^3A1 -111.7293813457
2 ^3A1 -111.6809123872
3 ^3A1 -111.5020524425
1 ^1B1 -111.7415940988
2 ^1B1 -111.5662228700
3 ^1B1 -111.5006502497
1 ^3B1 -111.8114639227
2 ^3B1 -111.6158932390
3 ^3B1 -111.5316891033
1 ^1B2 -111.7415940988
2 ^1B2 -111.5662228700
3 ^1B2 -111.5006502497
1 ^3B2 -111.8114639227
2 ^3B2 -111.6158932390
3 ^3B2 -111.5316891033
1 ^1A2 -111.4236909590
2 ^1A2 -111.4226184316
3 ^1A2 -111.2791189117
1 ^3A2 -111.4487614883
2 ^3A2 -111.4288164051
3 ^3A2 -111.2937073651
Total SCF energy: -111.8652180288
Total RSTAR energy: -112.1838136647
Total CC3 energy: -112.1929453436
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4808500 | 13.08460 | 105534.384 | 94.87 |
| ^1A1 | 2 | 0.5679801 | 15.45552 | 124657.218 | 96.17 |
| ^1A1 | 3 | 0.7182597 | 19.54484 | 157639.776 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4531372 | 12.33049 | 99452.125 | 98.87 |
| ^3A1 | 2 | 0.5026655 | 13.67822 | 110322.320 | 99.19 |
| ^3A1 | 3 | 0.6819740 | 18.55746 | 149675.997 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4408382 | 11.99582 | 96752.791 | 94.45 |
| ^1B1 | 2 | 0.6162519 | 16.76907 | 135251.655 | 95.87 |
| ^1B1 | 3 | 0.6821761 | 18.56296 | 149720.353 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3719733 | 10.12191 | 81638.693 | 99.17 |
| ^3B1 | 2 | 0.5669886 | 15.42855 | 124439.624 | 98.85 |
| ^3B1 | 3 | 0.6516023 | 17.73100 | 143010.178 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4408382 | 11.99582 | 96752.791 | 94.45 |
| ^1B2 | 2 | 0.6162519 | 16.76907 | 135251.655 | 95.87 |
| ^1B2 | 3 | 0.6821761 | 18.56296 | 149720.353 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3719733 | 10.12191 | 81638.693 | 99.17 |
| ^3B2 | 2 | 0.5669886 | 15.42855 | 124439.624 | 98.85 |
| ^3B2 | 3 | 0.6516023 | 17.73100 | 143010.178 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7560710 | 20.57374 | 165938.400 | 91.21 |
| ^1A2 | 2 | 0.7592095 | 20.65914 | 166627.221 | 95.60 |
| ^1A2 | 3 | 0.8918499 | 24.26847 | 195738.432 | 74.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7341529 | 19.97732 | 161127.937 | 98.83 |
| ^3A2 | 2 | 0.7506771 | 20.42696 | 164754.573 | 97.27 |
| ^3A2 | 3 | 0.8885847 | 24.17962 | 195021.801 | 98.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.7120953046
2 ^1A1 -111.6249652602
3 ^1A1 -111.4746856688
1 ^3A1 -111.7398081158
2 ^3A1 -111.6902798634
3 ^3A1 -111.5109713177
1 ^1B1 -111.7521071856
2 ^1B1 -111.5766934524
3 ^1B1 -111.5107692164
1 ^3B1 -111.8209720834
2 ^3B1 -111.6259566937
3 ^3B1 -111.5413430240
1 ^1B2 -111.7521071856
2 ^1B2 -111.5766934524
3 ^1B2 -111.5107692164
1 ^3B2 -111.8209720834
2 ^3B2 -111.6259566937
3 ^3B2 -111.5413430240
1 ^1A2 -111.4368743551
2 ^1A2 -111.4337358575
3 ^1A2 -111.3010954180
1 ^3A2 -111.4587924357
2 ^3A2 -111.4422682672
3 ^3A2 -111.3043606294
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8790.018 912.354
Date and time (Linux) : Wed Oct 9 15:26:48 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 26 minutes 31 seconds
Total wall time used in DALTON: 15 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 15:26:48 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink