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BSE-PES/Data/diatomics/CO/TZ-FC/co_co-16.out
Pierre-Francois Loos 1f055f22a6 data
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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 15:12:00 2019
Host name : nazare022.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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.68583884 Isotope 1
6 : 0.00000000 0.00000000 -0.91416116 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 -0.9141611611
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.915031 0.000000 1.000000 0.000000
IC 4.915031 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 102823.16 MHz ( 3.429811 cm-1)
@ Nuclear repulsion energy : 30.000000000000 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 0.00174375 0.00443216 0.01478409
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 0.57 seconds
Total CPU time used in HERMIT: 0.61 seconds
Total wall time used in HERMIT: 0.16 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
-20.694945 -11.381309 -1.685329 -0.783329 -0.390735
-0.069253
Huckel EWMO eigenvalues for symmetry : 2
-0.784347 -0.238753
Huckel EWMO eigenvalues for symmetry : 3
-0.784347 -0.238753
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:12:00 2019
Host name : nazare022.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 -111.835254660 3.87D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.990162
@ MULPOP C 0.16; O -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.400326101 1.12D+00 -5.65D-01 5 1 1 0
Virial theorem: -V/T = 1.960980
@ MULPOP C -0.18; O 0.18;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.437676254 2.18D-01 -3.74D-02 5 1 1 0
Virial theorem: -V/T = 1.974631
@ MULPOP C -0.33; O 0.33;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.440679954 8.76D-02 -3.00D-03 5 1 1 0
Virial theorem: -V/T = 1.973468
@ MULPOP C -0.31; O 0.31;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.441065676 1.78D-02 -3.86D-04 5 1 1 0
Virial theorem: -V/T = 1.974086
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 6 -112.441089982 2.16D-03 -2.43D-05 5 1 1 0
Virial theorem: -V/T = 1.974019
@ MULPOP C -0.34; O 0.34;
-----------------------------------------------------------------------------
@ 7 -112.441090500 2.60D-04 -5.18D-07 5 1 1 0
Virial theorem: -V/T = 1.974032
@ MULPOP C -0.35; O 0.35;
-----------------------------------------------------------------------------
@ 8 -112.441090508 3.81D-05 -7.47D-09 5 1 1 0
Virial theorem: -V/T = 1.974032
@ MULPOP C -0.35; O 0.35;
-----------------------------------------------------------------------------
@ 9 -112.441090508 4.79D-06 -1.73D-10 5 1 1 0
Virial theorem: -V/T = 1.974032
@ MULPOP C -0.35; O 0.35;
-----------------------------------------------------------------------------
@ 10 -112.441090508 7.94D-07 -2.10D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.441090507703 7.94D-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 -20.63930847 -11.24608787 -1.70944740 -0.82317772 -0.50951360
0.26629974 0.35231628 0.66322837 0.82427235 0.99409820
1.18010512 1.27579992 1.85476964 2.02767814 2.49771370
2.80831216 3.18940259 3.24139591 3.38695428 3.64264201
3.83718887 6.06563103 6.27017856 6.49448684 6.77118908
2 B1 -0.79779125 0.23005779 0.45827970 0.78465195 1.18866727
1.76223611 2.37348683 2.93686057 3.34595527 3.63750813
3.90896930 4.71719600 5.59686021 6.90047145 7.73009472
8.19237024
3 B2 -0.79779125 0.23005779 0.45827970 0.78465195 1.18866727
1.76223611 2.37348683 2.93686057 3.34595527 3.63750813
3.90896930 4.71719600 5.59686021 6.90047145 7.73009472
8.19237024
4 A2 0.82427235 1.85476964 3.24139591 3.38695428 6.49448684
6.77118908
E(LUMO) : 0.23005779 au (symmetry 3)
- E(HOMO) : -0.50951360 au (symmetry 1)
------------------------------------------
gap : 0.73957139 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: -112.441090507703
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -142.441090507703
@ Final gradient norm: 0.000000794104
Date and time (Linux) : Wed Oct 9 15:12:01 2019
Host name : nazare022.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 0.0003 0.9967 -0.0621 -0.0234 0.0125 0.1240 -0.0067
2 C :s 0.0000 0.0020 0.5013 0.3623 0.6532 0.2974 0.2893
3 C :s 0.0002 0.0076 -0.0192 -0.0140 -0.0152 -0.3244 0.6894
4 C :s 0.0016 -0.0045 -0.1553 -0.1667 0.2789 3.6482 -2.4340
5 C :pz 0.0009 0.0252 0.5604 0.4084 -0.7339 0.1436 -0.3032
6 C :pz -0.0029 -0.0214 -0.1715 -0.1417 0.1379 0.2793 -0.4563
7 C :pz 0.0002 -0.0085 -0.1792 -0.1562 0.1249 1.6793 1.5176
8 C :dxx 0.0001 -0.0011 -0.0104 -0.0076 0.0070 -0.0447 0.1001
9 C :dyy 0.0001 -0.0011 -0.0104 -0.0076 0.0070 -0.0447 0.1001
10 C :dzz -0.0006 0.0024 0.0261 0.0158 -0.0126 -0.0362 0.0623
11 C :dxx -0.0000 0.0003 -0.0133 -0.0071 0.0029 -0.2965 0.5932
12 C :dyy -0.0000 0.0003 -0.0133 -0.0071 0.0029 -0.2965 0.5932
13 C :dzz -0.0008 -0.0000 0.0064 -0.0048 -0.0095 -0.1581 0.6906
14 C :fxxz 0.0004 0.0010 0.0023 0.0022 -0.0036 -0.0105 0.0291
15 C :fyyz 0.0004 0.0010 0.0023 0.0022 -0.0036 -0.0105 0.0291
16 C :fzzz -0.0001 0.0016 0.0083 0.0062 -0.0060 0.0071 0.0383
17 O :s 0.9954 -0.0075 -0.0521 -0.0274 0.0114 -0.0258 0.0378
18 O :s -0.0115 -0.0090 0.7152 -0.5006 -0.1459 -0.3422 0.0241
19 O :s 0.0082 0.0010 -0.0188 -0.0084 0.0040 0.2267 0.0700
20 O :s -0.0028 0.0078 -0.1711 -0.1122 -0.0609 -3.5816 -1.4644
21 O :pz -0.0078 -0.0082 -0.4122 -0.9082 0.1903 -0.1089 0.1257
22 O :pz 0.0057 0.0068 0.1472 0.1160 -0.0484 0.0364 -0.2322
23 O :pz 0.0029 0.0015 0.1413 0.1185 -0.0330 0.3385 0.0501
24 O :dxx 0.0007 0.0001 -0.0014 -0.0038 0.0016 0.0232 0.0063
25 O :dyy 0.0007 0.0001 -0.0014 -0.0038 0.0016 0.0232 0.0063
26 O :dzz 0.0018 0.0017 0.0138 0.0103 -0.0064 0.0196 -0.0017
27 O :dxx 0.0026 0.0004 -0.0115 -0.0137 0.0075 0.1988 0.0506
28 O :dyy 0.0026 0.0004 -0.0115 -0.0137 0.0075 0.1988 0.0506
29 O :dzz 0.0021 -0.0009 -0.0057 -0.0076 0.0022 0.1741 0.1211
Orbital 8 9 10 11 12 13 14
1 C :s 0.3270 -0.0000 -0.1639 0.3489 -0.3091 0.0000 -0.2395
2 C :s 1.3891 -0.0000 -0.7293 1.4037 -2.0217 0.0000 -0.5588
3 C :s 0.6666 -0.0000 0.7276 0.9813 2.0691 0.0000 -2.3650
4 C :s -1.6141 -0.0000 -2.8870 1.2367 -2.1489 0.0000 0.1561
5 C :pz 0.2388 -0.0000 -0.0938 0.4630 0.4834 -0.0000 1.3901
6 C :pz 0.0291 -0.0000 0.8345 0.3109 0.9664 0.0000 -3.4613
7 C :pz -0.4923 -0.0000 -1.7610 1.1469 0.6802 0.0000 -0.5185
8 C :dxx 0.0344 -0.0133 0.0770 0.0396 0.2452 0.0223 -0.0658
9 C :dyy 0.0344 0.0133 0.0770 0.0396 0.2452 -0.0223 -0.0658
10 C :dzz 0.0245 0.0000 0.0343 0.1784 0.2591 -0.0000 -0.3609
11 C :dxx 0.4340 0.4946 0.7259 0.9157 1.4835 -0.3070 -1.0545
12 C :dyy 0.4340 -0.4946 0.7259 0.9157 1.4835 0.3070 -1.0545
13 C :dzz 0.3011 -0.0000 -0.4071 0.0785 2.0961 0.0000 -0.2829
14 C :fxxz 0.0055 0.0205 -0.0462 -0.0685 -0.0039 0.0164 0.2518
15 C :fyyz 0.0055 -0.0205 -0.0462 -0.0685 -0.0039 -0.0164 0.2518
16 C :fzzz -0.0378 0.0000 -0.1384 -0.0392 0.0180 -0.0000 0.3129
17 O :s 0.0907 0.0000 0.0595 0.3005 -0.0533 -0.0000 -0.1980
18 O :s 0.1472 0.0000 -0.1752 1.2582 -0.1388 -0.0000 -0.9701
19 O :s -0.1192 -0.0000 -0.2910 1.3838 -0.0843 0.0000 -0.8384
20 O :s -0.5199 0.0000 4.1958 -11.3557 -3.9662 -0.0000 7.5711
21 O :pz -0.1758 0.0000 0.1099 0.4199 -0.0722 -0.0000 -0.0647
22 O :pz -0.8860 -0.0000 -0.0790 -0.3804 0.1170 0.0000 0.5624
23 O :pz 2.4261 -0.0000 0.5612 2.5454 1.2568 0.0000 -3.1940
24 O :dxx -0.0269 0.0103 -0.0321 0.1070 0.0010 -0.0055 -0.0816
25 O :dyy -0.0269 -0.0103 -0.0321 0.1070 0.0010 0.0055 -0.0816
26 O :dzz -0.0047 0.0000 -0.0416 0.0839 -0.0185 -0.0000 0.0099
27 O :dxx -0.0955 0.0214 -0.2545 1.0796 -0.0605 0.5545 -0.9003
28 O :dyy -0.0955 -0.0214 -0.2545 1.0796 -0.0605 -0.5545 -0.9003
29 O :dzz -0.2104 -0.0000 -0.4410 1.0995 -0.0684 0.0000 0.3537
30 O :fxxz 0.0533 0.0026 -0.0168 0.0203 -0.0072 -0.0064 -0.0188
31 O :fyyz 0.0533 -0.0026 -0.0168 0.0203 -0.0072 0.0064 -0.0188
32 O :fzzz 0.0746 0.0000 0.0188 0.0595 -0.0066 0.0000 -0.1435
Orbital 15
1 C :s -0.6372
2 C :s -2.7129
3 C :s -1.8658
4 C :s 1.1343
5 C :pz 0.0555
6 C :pz -3.2665
7 C :pz -0.5580
8 C :dxx -0.2585
9 C :dyy -0.2585
10 C :dzz 0.0731
11 C :dxx -0.5284
12 C :dyy -0.5284
13 C :dzz -1.4705
14 C :fxxz -0.0664
15 C :fyyz -0.0664
16 C :fzzz 0.0896
17 O :s 0.0377
18 O :s 0.1572
19 O :s 0.4808
20 O :s 4.4883
21 O :pz -1.5809
22 O :pz 1.0801
23 O :pz -1.6092
24 O :dxx 0.0441
25 O :dyy 0.0441
26 O :dzz 0.0408
27 O :dxx 0.3383
28 O :dyy 0.3383
29 O :dzz 0.7874
30 O :fxxz -0.0973
31 O :fyyz -0.0973
32 O :fzzz -0.1468
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5879 -0.4369 0.3239 0.2683 -0.3492 -3.5762 2.5491
2 C :px -0.0993 0.3661 1.7853 -0.4015 -0.7269 7.1862 -1.7790
3 C :px -0.1533 -1.1990 -0.7399 -1.5039 -0.3754 0.7206 0.0149
4 C :dxz 0.0457 0.0262 0.0657 -0.1141 -0.0764 0.2710 -0.0039
5 C :dxz 0.0392 -0.0826 0.0918 -0.9356 -1.8531 1.0021 1.2609
6 C :fxxx -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976
7 C :fxyy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976
8 C :fxzz 0.0114 -0.0400 -0.0774 -0.1148 -0.1339 -0.2285 0.4203
9 O :px 0.8192 0.4706 -0.1657 -0.4282 0.0361 -0.0205 -0.5538
10 O :px -0.0489 -0.0997 0.0317 -0.5161 1.7179 -0.8071 0.0519
11 O :px -0.0939 0.5956 -0.7960 2.6336 0.9492 -1.2017 -1.4345
12 O :dxz -0.0215 0.0055 -0.0225 0.0181 0.0160 0.0397 0.0071
13 O :dxz -0.0249 -0.0276 0.0748 -0.3615 -0.2709 0.9718 1.6219
14 O :fxxx 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526
15 O :fxyy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526
16 O :fxzz 0.0075 0.0102 -0.0304 0.0812 -0.0590 -0.1228 -0.0661
Orbital 8 9 10 11
1 C :px -0.0000 -0.1446 0.0330 -0.7322
2 C :px 0.0000 0.1105 -2.7062 6.2438
3 C :px 0.0000 -0.2492 0.0074 -0.4596
4 C :dxz 0.0000 0.4693 -0.4689 0.1346
5 C :dxz 0.0000 -1.1862 -0.0895 0.6075
6 C :fxxx -0.2016 0.0274 0.5210 -0.8076
7 C :fxyy 0.6048 0.0274 0.5210 -0.8076
8 C :fxzz -0.0000 -0.8482 -0.0904 -0.6902
9 O :px -0.0000 -1.1043 2.9929 2.5656
10 O :px 0.0000 2.6809 -4.0126 -4.3606
11 O :px -0.0000 0.7318 -0.1555 -0.8202
12 O :dxz 0.0000 -0.0787 0.0183 0.0049
13 O :dxz -0.0000 -0.1740 -0.1904 0.4332
14 O :fxxx -0.0101 -0.1149 0.3009 0.2647
15 O :fxyy 0.0303 -0.1149 0.3009 0.2647
16 O :fxzz -0.0000 -0.0372 0.4463 0.2476
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5879 -0.4369 0.3239 0.2683 -0.3492 -3.5762 2.5491
2 C :py -0.0993 0.3661 1.7853 -0.4015 -0.7269 7.1862 -1.7790
3 C :py -0.1533 -1.1990 -0.7399 -1.5039 -0.3754 0.7206 0.0149
4 C :dyz 0.0457 0.0262 0.0657 -0.1141 -0.0764 0.2710 -0.0039
5 C :dyz 0.0392 -0.0826 0.0918 -0.9356 -1.8531 1.0021 1.2609
6 C :fxxy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976
7 C :fyyy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976
8 C :fyzz 0.0114 -0.0400 -0.0774 -0.1148 -0.1339 -0.2285 0.4203
9 O :py 0.8192 0.4706 -0.1657 -0.4282 0.0361 -0.0205 -0.5538
10 O :py -0.0489 -0.0997 0.0317 -0.5161 1.7179 -0.8071 0.0519
11 O :py -0.0939 0.5956 -0.7960 2.6336 0.9492 -1.2017 -1.4345
12 O :dyz -0.0215 0.0055 -0.0225 0.0181 0.0160 0.0397 0.0071
13 O :dyz -0.0249 -0.0276 0.0748 -0.3615 -0.2709 0.9718 1.6219
14 O :fxxy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526
15 O :fyyy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526
16 O :fyzz 0.0075 0.0102 -0.0304 0.0812 -0.0590 -0.1228 -0.0661
Orbital 8 9 10 11
1 C :py -0.0000 -0.1446 0.0330 -0.7322
2 C :py 0.0000 0.1105 -2.7062 6.2438
3 C :py 0.0000 -0.2492 0.0074 -0.4596
4 C :dyz 0.0000 0.4693 -0.4689 0.1346
5 C :dyz 0.0000 -1.1862 -0.0895 0.6075
6 C :fxxy 0.6048 0.0274 0.5210 -0.8076
7 C :fyyy -0.2016 0.0274 0.5210 -0.8076
8 C :fyzz -0.0000 -0.8482 -0.0904 -0.6902
9 O :py 0.0000 -1.1043 2.9929 2.5656
10 O :py -0.0000 2.6809 -4.0126 -4.3606
11 O :py -0.0000 0.7318 -0.1555 -0.8202
12 O :dyz 0.0000 -0.0787 0.0183 0.0049
13 O :dyz 0.0000 -0.1740 -0.1904 0.4332
14 O :fxxy 0.0303 -0.1149 0.3009 0.2647
15 O :fyyy -0.0101 -0.1149 0.3009 0.2647
16 O :fyzz -0.0000 -0.0372 0.4463 0.2476
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0266 0.0446 -1.0949 -0.3169 0.5521 -0.2413
2 C :dxy 0.9891 -0.6141 0.6031 -0.2329 0.0377 -0.2694
3 C :fxyz 0.0411 0.0329 0.3152 -1.2223 0.6405 -0.3815
4 O :dxy 0.0205 -0.0109 -0.0344 -0.0396 -0.5724 -1.0337
5 O :dxy 0.0429 1.1091 -0.0738 0.9084 -0.2240 0.9245
6 O :fxyz 0.0052 -0.0128 0.1101 -0.0201 1.0771 -0.6538
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:12:01 2019
Host name : nazare022.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 -20.6393
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2461
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 : -112.7585446668571763
Iter. 1: Coupled cluster CC2 energy : -112.7584824269900707
Iter. 2: Coupled cluster CC2 energy : -112.7605326675651867
Iter. 3: Coupled cluster CC2 energy : -112.7608061360666341
Iter. 4: Coupled cluster CC2 energy : -112.7607459969304529
Iter. 5: Coupled cluster CC2 energy : -112.7607460661367895
Iter. 6: Coupled cluster CC2 energy : -112.7607472850826156
Iter. 7: Coupled cluster CC2 energy : -112.7607472378427502
Iter. 8: Coupled cluster CC2 energy : -112.7607472005879288
Iter. 9: Coupled cluster CC2 energy : -112.7607472015680798
CC2 energy converged to within 0.10D-07 is -112.760747201568
Final 2-norm of the CC vector function: 3.00130990D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4410905077
Total MP2 energy: -112.7585446669
Total CC2 energy: -112.7607472016
+--------------------------------------------+
! 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. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4972339707 13.5304246182
2 0.5809927842 15.8096178735
3 0.6487276374 17.6527769878
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.263513230896592
@@ 1 2 -112.179754417391294
@@ 1 3 -112.112019564208083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6752 %
Double Excitation Contribution : 3.3248 %
||T1||/||T2|| : 5.3923
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 | | 0.971765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063909 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071211 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.065644 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.065644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8143 %
Double Excitation Contribution : 2.1857 %
||T1||/||T2|| : 6.6897
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 | | 0.966978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.030959 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.083527 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.038799 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.038799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4144 %
Double Excitation Contribution : 2.5856 %
||T1||/||T2|| : 6.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.647026 |
| 2 2 | 2 1 | 83 | | 0.234430 |
| 3 3 | 1 1 | 97 | | 0.647029 |
| 3 3 | 2 1 | 98 | | -0.234428 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.039984 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.039987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.032160
--------------------------
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. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4665444515 12.6953203220
2 0.5119980285 13.9321750688
3 0.5807636345 15.8033823936
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.294202750022151
@@ 1 2 -112.248749173046662
@@ 1 3 -112.179983567067282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2001 %
Double Excitation Contribution (+/-): 0.2086 % / 0.5913 %
||T1||/||T2|| : 11.1362
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 | | 0.939171 |
| 1 1 | 2 3 | 56 | | -0.293111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027955 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019607 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.019721 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.029413 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.019721 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.029413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4881 %
Double Excitation Contribution (+/-): 0.1129 % / 0.3990 %
||T1||/||T2|| : 13.9411
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 | | 0.296826 |
| 1 1 | 2 3 | 56 | | 0.935957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031049 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020132 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.018316 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.018316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3090 %
Double Excitation Contribution (+/-): 0.2687 % / 0.4223 %
||T1||/||T2|| : 11.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.614295 |
| 2 2 | 2 1 | 83 | | -0.278067 |
| 3 3 | 1 1 | 97 | | 0.614262 |
| 3 3 | 2 1 | 98 | | -0.278059 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.024896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016625
*******************************************************************************
--------------------------
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 0.4269258338 11.6172428924
2 0.6056015096 16.4792553555
3 0.6443294940 17.5330974187
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.333821367778526
@@ 2 2 -112.155145691979754
@@ 2 3 -112.116417707581306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7427 %
Double Excitation Contribution : 3.2573 %
||T1||/||T2|| : 5.4498
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 | | 0.953779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058326 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.065145 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.041485 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.042517 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.045680 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.043978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3218 %
Double Excitation Contribution : 2.6782 %
||T1||/||T2|| : 6.0281
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 | | 0.936016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.047259 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.068069 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.044786 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.035105 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.038243 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.035946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4250 %
Double Excitation Contribution : 4.5750 %
||T1||/||T2|| : 4.5670
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 | | 0.905591 |
| 2 1 | 2 2 | 17 | | -0.241742 |
| 2 1 | 2 3 | 32 | | -0.207980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088908 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.049295 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074094 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042779
*******************************************************************************
--------------------------
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 0.3372425518 9.1768366485
2 0.5728290289 15.5874707923
3 0.6017165533 16.3735403165
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.423504649785002
@@ 2 2 -112.187918172658811
@@ 2 3 -112.159030648298781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4615 %
Double Excitation Contribution (+/-): 0.1247 % / 0.4138 %
||T1||/||T2|| : 13.5903
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 | | 0.907624 |
| 2 1 | 2 3 | 32 | | -0.371895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016572 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021331 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.015016 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.018240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3063 %
Double Excitation Contribution (+/-): 0.1664 % / 0.5272 %
||T1||/||T2|| : 11.9651
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 | | 0.382522 |
| 2 1 | 2 3 | 32 | | 0.904150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.017105 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (+) 3413 | 0.017917 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.022836 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.022854 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.023029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6371 %
Double Excitation Contribution (+/-): 0.4047 % / 0.9581 %
||T1||/||T2|| : 8.5074
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 | | 0.898937 |
| 2 1 | 2 2 | 17 | | -0.366137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029625 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.028147 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023348
*******************************************************************************
--------------------------
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 0.4269258338 11.6172428924
2 0.6056015096 16.4792553555
3 0.6443294940 17.5330974187
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.333821367778540
@@ 3 2 -112.155145691979769
@@ 3 3 -112.116417707581320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7427 %
Double Excitation Contribution : 3.2573 %
||T1||/||T2|| : 5.4498
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 | | 0.953779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058326 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.065145 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.041485 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.043978 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.042517 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.045680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3218 %
Double Excitation Contribution : 2.6782 %
||T1||/||T2|| : 6.0281
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 | | 0.936016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.047259 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.068069 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.035105 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.044786 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.038243 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.035946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4250 %
Double Excitation Contribution : 4.5750 %
||T1||/||T2|| : 4.5670
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 | | 0.905591 |
| 3 1 | 2 2 | 17 | | -0.241742 |
| 3 1 | 2 3 | 32 | | -0.207980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074094 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048028 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088908 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.049295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042779
*******************************************************************************
--------------------------
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 0.3372425518 9.1768366485
2 0.5728290289 15.5874707923
3 0.6017165533 16.3735403165
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.423504649785016
@@ 3 2 -112.187918172658811
@@ 3 3 -112.159030648298796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4615 %
Double Excitation Contribution (+/-): 0.1247 % / 0.4138 %
||T1||/||T2|| : 13.5903
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 | | 0.907624 |
| 3 1 | 2 3 | 32 | | -0.371895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016572 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021331 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.018240 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.015016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3063 %
Double Excitation Contribution (+/-): 0.1664 % / 0.5272 %
||T1||/||T2|| : 11.9651
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 | | 0.382522 |
| 3 1 | 2 3 | 32 | | 0.904150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.017105 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (+) 3428 | 0.017917 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.022836 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.022854 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.023029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6371 %
Double Excitation Contribution (+/-): 0.4047 % / 0.9581 %
||T1||/||T2|| : 8.5074
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 | | 0.898937 |
| 3 1 | 2 2 | 17 | | -0.366137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034841 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029625 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.028147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023348
*******************************************************************************
--------------------------
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. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6407565284 17.4358720780
2 0.6487275540 17.6527747183
3 0.8544309529 23.2502489392
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.119990673215824
@@ 4 2 -112.112019647613025
@@ 4 3 -111.906316248706730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3612 %
Double Excitation Contribution : 2.6388 %
||T1||/||T2|| : 6.0742
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 | | -0.639492 |
| 2 3 | 2 1 | 35 | | 0.247237 |
| 3 2 | 1 1 | 19 | | 0.639509 |
| 3 2 | 2 1 | 20 | | -0.247243 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.035293 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.035293 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.035293 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.035293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9563 %
Double Excitation Contribution : 3.0437 %
||T1||/||T2|| : 5.6440
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 | | 0.645507 |
| 2 3 | 2 1 | 35 | | -0.233879 |
| 3 2 | 1 1 | 19 | | 0.645503 |
| 3 2 | 2 1 | 20 | | -0.233877 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.035236 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.042006 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.037776 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.042006 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.037776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3969 %
Double Excitation Contribution : 3.6031 %
||T1||/||T2|| : 5.1724
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 | | 0.231714 |
| 2 3 | 2 1 | 35 | | 0.650244 |
| 3 2 | 1 1 | 19 | | 0.231730 |
| 3 2 | 2 1 | 20 | | 0.650291 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.040390 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.040388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037964
*******************************************************************************
--------------------------
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. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6117503098 16.6465727216
2 0.6402169924 17.4211905587
3 0.8427185540 22.9315383551
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.148996891729553
@@ 4 2 -112.120530209140938
@@ 4 3 -111.918028647520117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2524 %
Double Excitation Contribution (+/-): 0.1949 % / 0.5527 %
||T1||/||T2|| : 11.5226
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 | | 0.630564 |
| 2 3 | 2 1 | 35 | | -0.268465 |
| 3 2 | 1 1 | 19 | | 0.630547 |
| 3 2 | 2 1 | 20 | | -0.268457 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004395 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004396 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.004071 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.004092 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | -0.004320 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.004347 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005270 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005727 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.003491 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.007454 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.003721 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005271 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.007454 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.003721 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005727 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.003491 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.004072 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.004091 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.004320 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004347 |
| 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | -0.003694 |
| 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | -0.003694 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.006539 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006172 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.008134 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.009770 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.016071 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013429 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.004174 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.003497 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.005550 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | -0.003526 |
| 4 1 1 1 | 1 20 1 2 | 1 47 | (+) 8293 | -0.003486 |
| 4 1 1 1 | 1 24 3 2 | 13 51 | (-) 8497 | 0.003973 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | 0.003754 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | -0.003773 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013982 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011111 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.016071 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013430 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.004855 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005176 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.004229 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | 0.003754 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | -0.003773 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004029 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013982 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011042 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011110 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.005593 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.003788 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004618 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004606 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004878 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.005132 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.004789 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.003858 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.006328 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.008303 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.003811 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.004803 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.007107 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.006234 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004045 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.004944 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004008 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004029 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.005593 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.003788 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.004618 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.005132 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.004789 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.003857 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.006327 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.008302 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.003811 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.004803 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.007107 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006233 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004045 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.004943 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004008 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007225 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.004855 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005176 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004228 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.006538 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006172 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.008134 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.009770 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.004174 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.003498 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.005551 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | -0.003526 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004606 |
| 4 2 1 2 | 1 5 3 1 | 13 86 | (-) 10177 | 0.003974 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011043 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007225 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004878 |
| 2 2 3 2 | 14 4 1 1 | 47 85 | (+) 10163 | 0.003486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.003458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0509 %
Double Excitation Contribution (+/-): 0.2307 % / 0.7183 %
||T1||/||T2|| : 10.2159
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 | | -0.645193 |
| 2 3 | 2 1 | 35 | | 0.248620 |
| 3 2 | 1 1 | 19 | | 0.645198 |
| 3 2 | 2 1 | 20 | | -0.248622 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019923 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.019923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9038 %
Double Excitation Contribution (+/-): 0.2783 % / 0.8180 %
||T1||/||T2|| : 9.4985
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 | | 0.271779 |
| 2 3 | 2 1 | 35 | | 0.645387 |
| 3 2 | 1 1 | 19 | | 0.271758 |
| 3 2 | 2 1 | 20 | | 0.645334 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 1 | 16 2 | (-) 94 | 0.004238 |
| 3 2 1 1 | 1 2 3 1 | 31 2 | (-) 109 | 0.004965 |
| 3 2 1 1 | 2 1 1 2 | 2 16 | (-) 1172 | -0.004238 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | 0.006181 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | -0.006181 |
| 3 2 1 1 | 2 1 1 3 | 2 31 | (+) 2342 | -0.004239 |
| 3 2 1 1 | 2 1 1 3 | 2 31 | (-) 2342 | -0.004966 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.011631 |
| 3 2 1 1 | 1 2 1 3 | 1 32 | (+) 2419 | 0.004238 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.011628 |
| 4 2 2 1 | 4 2 1 1 | 49 2 | (-) 127 | -0.004297 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.009209 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.007173 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.005355 |
| 1 2 3 1 | 2 2 1 1 | 53 2 | (-) 131 | -0.004815 |
| 1 2 3 1 | 22 2 1 1 | 73 2 | (-) 151 | -0.005325 |
| 1 2 3 1 | 23 2 1 1 | 74 2 | (-) 152 | -0.005600 |
| 3 1 1 2 | 2 1 1 1 | 2 46 | (-) 3512 | 0.005325 |
| 3 1 1 2 | 2 2 1 1 | 2 47 | (-) 3590 | 0.005600 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.009209 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.007174 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.005356 |
| 3 1 1 2 | 2 10 1 1 | 2 55 | (-) 4214 | -0.004297 |
| 3 1 1 2 | 2 14 1 1 | 2 59 | (-) 4526 | -0.004815 |
| 4 1 2 2 | 4 7 1 1 | 49 52 | (-) 4027 | -0.004642 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (+) 4258 | -0.005894 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 4258 | -0.004642 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.007736 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006259 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.007854 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.008613 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.011311 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.009074 |
| 4 1 1 1 | 2 18 1 2 | 2 45 | (+) 8198 | -0.005505 |
| 4 1 1 1 | 2 18 1 2 | 2 45 | (-) 8198 | 0.005710 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.008028 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006145 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.005590 |
| 4 1 1 1 | 4 19 2 2 | 10 46 | (+) 8254 | -0.004247 |
| 4 1 1 1 | 1 20 1 2 | 1 47 | (-) 8293 | -0.005253 |
| 4 1 1 1 | 2 20 1 2 | 2 47 | (+) 8294 | -0.006046 |
| 4 1 1 1 | 1 22 3 2 | 13 49 | (-) 8401 | -0.004966 |
| 4 1 1 1 | 2 22 3 2 | 14 49 | (-) 8402 | 0.004271 |
| 4 1 1 1 | 2 26 1 2 | 2 53 | (+) 8582 | 0.004494 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.010714 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.007906 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.011314 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.009074 |
| 4 1 1 1 | 4 26 2 3 | 10 80 | (-) 9886 | -0.008961 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (+) 9888 | 0.010933 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | -0.013437 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.011943 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.017159 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.014738 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.010711 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.011942 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011089 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.007905 |
| 3 1 2 1 | 7 18 1 2 | 25 45 | (-) 8221 | -0.008961 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (+) 8223 | 0.010932 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | -0.013436 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.019003 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.015900 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004951 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.006187 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.015216 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004190 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.007157 |
| 3 1 2 1 | 1 26 1 3 | 19 80 | (+) 9895 | 0.004758 |
| 3 1 2 1 | 1 26 1 3 | 19 80 | (-) 9895 | -0.005768 |
| 3 1 2 1 | 1 27 1 3 | 19 81 | (-) 9943 | -0.005254 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.019004 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.015902 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004951 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.006187 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.015215 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004190 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007157 |
| 2 1 3 1 | 1 18 1 2 | 34 45 | (+) 8230 | 0.004758 |
| 2 1 3 1 | 1 18 1 2 | 34 45 | (-) 8230 | -0.005767 |
| 2 1 3 1 | 1 19 1 2 | 34 46 | (-) 8278 | -0.004411 |
| 2 1 3 1 | 3 19 1 2 | 36 46 | (-) 8280 | 0.004733 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.017157 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | -0.008320 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.014736 |
| 2 1 3 1 | 13 21 1 2 | 46 48 | (-) 8386 | -0.004240 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.007738 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006260 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.007855 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.008614 |
| 2 1 3 1 | 2 25 1 3 | 35 79 | (+) 9863 | -0.005506 |
| 2 1 3 1 | 2 25 1 3 | 35 79 | (-) 9863 | 0.005710 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.008029 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006145 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.005591 |
| 2 1 3 1 | 10 26 1 3 | 43 80 | (+) 9919 | -0.004248 |
| 2 1 3 1 | 1 27 1 3 | 34 81 | (-) 9958 | -0.004411 |
| 2 1 3 1 | 3 27 1 3 | 36 81 | (-) 9960 | 0.004733 |
| 4 2 1 2 | 2 7 3 1 | 14 88 | (+) 10274 | 0.006047 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011089 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (-) 10051 | -0.004966 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | 0.008321 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | (-) 10052 | 0.004272 |
| 2 2 3 2 | 13 2 1 1 | 46 83 | (-) 10066 | -0.004240 |
| 2 2 3 2 | 2 6 1 1 | 35 87 | (+) 10247 | 0.004495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.004188
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 : -112.7607472015680798
Iter. 1: Coupled cluster CCSD energy : -112.7639713421343970
Iter. 2: Coupled cluster CCSD energy : -112.7692144523231406
Iter. 3: Coupled cluster CCSD energy : -112.7692232365498199
Iter. 4: Coupled cluster CCSD energy : -112.7692203654390823
Iter. 5: Coupled cluster CCSD energy : -112.7692296978095499
Iter. 6: Coupled cluster CCSD energy : -112.7692278253934148
Iter. 7: Coupled cluster CCSD energy : -112.7692278541949946
Iter. 8: Coupled cluster CCSD energy : -112.7692278198184823
Iter. 9: Coupled cluster CCSD energy : -112.7692277875287772
Iter. 10: Coupled cluster CCSD energy : -112.7692277783868207
CCSD energy converged to within 0.10D-07 is -112.769227778387
Final 2-norm of the CC vector function: 2.73036491D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4410905077
Total RSTAR energy: -112.7607472016
Total CCSD energy: -112.7692277784
+--------------------------------------------+
! 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 0.4948430054 13.4653631447
2 0.5754251467 15.6581147505
3 0.6385645557 17.3762254686
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.274384772943876
@@ 1 2 -112.193802631702283
@@ 1 3 -112.130663222665660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1482 %
Double Excitation Contribution : 4.8518 %
||T1||/||T2|| : 4.4284
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 | | 0.964173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.067806 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.085636 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047520 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.077131 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.077131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1470 %
Double Excitation Contribution : 3.8530 %
||T1||/||T2|| : 4.9954
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 | | 0.958464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.044988 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.110266 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042433 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.042486 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.042486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1521 %
Double Excitation Contribution : 4.8479 %
||T1||/||T2|| : 4.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.633949 |
| 2 2 | 2 1 | 83 | | 0.243762 |
| 3 3 | 1 1 | 97 | | 0.633949 |
| 3 3 | 2 1 | 98 | | -0.243762 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.052004 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.061661 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.052004 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.061661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044036
--------------------------
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 0.4654039679 12.6642861842
2 0.5114679791 13.9177516894
3 0.5741998065 15.6247715486
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.303823810456706
@@ 1 2 -112.257759799321349
@@ 1 3 -112.195027971864278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8898 %
Double Excitation Contribution (+/-): 0.1991 % / 0.9111 %
||T1||/||T2|| : 9.4379
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 | | 0.943053 |
| 1 1 | 2 3 | 56 | | -0.275434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033461 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.023460 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.036151 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.036151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2418 %
Double Excitation Contribution (+/-): 0.1048 % / 0.6535 %
||T1||/||T2|| : 11.4407
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 | | 0.280319 |
| 1 1 | 2 3 | 56 | | 0.939234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038920 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.024877 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.022720 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.022720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1429 %
Double Excitation Contribution (+/-): 0.2830 % / 0.5741 %
||T1||/||T2|| : 10.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.610802 |
| 2 2 | 2 1 | 83 | | -0.281014 |
| 3 3 | 1 1 | 97 | | 0.610786 |
| 3 3 | 2 1 | 98 | | -0.281006 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.024481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018516
*******************************************************************************
--------------------------
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 0.4227366772 11.5032501423
2 0.6030077262 16.4086749190
3 0.6468500655 17.6016856586
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.346491101211072
@@ 2 2 -112.166220052195044
@@ 2 3 -112.122377712886689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9521 %
Double Excitation Contribution : 5.0479 %
||T1||/||T2|| : 4.3371
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 | | 0.945795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068485 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.083393 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.053189 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.063214 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.057083 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.051927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194887
Printed all double excitations greater than 0.044935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8454 %
Double Excitation Contribution : 4.1546 %
||T1||/||T2|| : 4.8031
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 | | 0.932714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.048932 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.096707 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.058177 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.042639 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.044548 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.050168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.040766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4857 %
Double Excitation Contribution : 5.5143 %
||T1||/||T2|| : 4.1394
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 | | 0.895453 |
| 2 1 | 2 2 | 17 | | -0.263696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.092027 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048421 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.068044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.194408
Printed all double excitations greater than 0.046965
*******************************************************************************
--------------------------
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 0.3367144330 9.1624658057
2 0.5694075461 15.4943675089
3 0.6031098799 16.4114546616
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.432513345377259
@@ 2 2 -112.199820232291145
@@ 2 3 -112.166117898531496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2220 %
Double Excitation Contribution (+/-): 0.1182 % / 0.6598 %
||T1||/||T2|| : 11.2929
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 | | 0.907141 |
| 2 1 | 2 3 | 32 | | -0.369891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022438 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028932 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.019112 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.023453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.1672 % / 0.9344 %
||T1||/||T2|| : 9.4752
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 | | 0.380286 |
| 2 1 | 2 3 | 32 | | 0.904805 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.034850 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.031594 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033651 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5546 %
Double Excitation Contribution (+/-): 0.3200 % / 1.1253 %
||T1||/||T2|| : 8.2576
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 | | 0.890696 |
| 2 1 | 2 2 | 17 | | -0.380834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.026324 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024045
*******************************************************************************
--------------------------
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 0.4227366772 11.5032501423
2 0.6030077262 16.4086749190
3 0.6468500655 17.6016856586
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.346491101211058
@@ 3 2 -112.166220052195030
@@ 3 3 -112.122377712886689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9521 %
Double Excitation Contribution : 5.0479 %
||T1||/||T2|| : 4.3371
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 | | 0.945795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068485 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.083393 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.053189 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.051927 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.063214 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.057083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194887
Printed all double excitations greater than 0.044935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8454 %
Double Excitation Contribution : 4.1546 %
||T1||/||T2|| : 4.8031
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 | | 0.932714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.048932 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.096707 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.042639 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.058177 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.044548 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.050168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.040766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4857 %
Double Excitation Contribution : 5.5143 %
||T1||/||T2|| : 4.1394
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 | | 0.895453 |
| 3 1 | 2 2 | 17 | | -0.263696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.068044 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.092027 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.194408
Printed all double excitations greater than 0.046965
*******************************************************************************
--------------------------
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 0.3367144330 9.1624658057
2 0.5694075461 15.4943675089
3 0.6031098799 16.4114546616
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.432513345377259
@@ 3 2 -112.199820232291131
@@ 3 3 -112.166117898531482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2220 %
Double Excitation Contribution (+/-): 0.1182 % / 0.6598 %
||T1||/||T2|| : 11.2929
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 | | 0.907141 |
| 3 1 | 2 3 | 32 | | -0.369891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022438 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028932 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.019112 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.023453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.1672 % / 0.9344 %
||T1||/||T2|| : 9.4752
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 | | 0.380286 |
| 3 1 | 2 3 | 32 | | 0.904805 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.034850 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.031594 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033651 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5546 %
Double Excitation Contribution (+/-): 0.3200 % / 1.1253 %
||T1||/||T2|| : 8.2576
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 | | 0.890696 |
| 3 1 | 2 2 | 17 | | -0.380834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034318 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.026324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024045
*******************************************************************************
--------------------------
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 0.6358841162 17.3032869978
2 0.6385645769 17.3762260440
3 0.8462443814 23.0274809973
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.133343662229578
@@ 4 2 -112.130663201519582
@@ 4 3 -111.922983397005211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4944 %
Double Excitation Contribution : 3.5056 %
||T1||/||T2|| : 5.2465
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 | | -0.633191 |
| 2 3 | 2 1 | 35 | | 0.253103 |
| 3 2 | 1 1 | 19 | | 0.633191 |
| 3 2 | 2 1 | 20 | | -0.253103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | 0.009653 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | 0.007674 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | -0.009653 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.017967 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.010572 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.017967 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | -0.007674 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.010572 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.011854 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.023742 |
| 4 2 2 1 | 6 1 1 3 | 51 31 | 2391 | -0.007771 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | -0.013413 |
| 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.009140 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | 0.013020 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | 0.011854 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | 0.013020 |
| 1 2 3 1 | 2 1 1 2 | 53 16 | 1223 | -0.008898 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | 1244 | -0.008898 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | 0.023742 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | -0.013413 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | -0.009140 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | -0.011854 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | -0.023742 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | 0.013413 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | 0.009140 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | -0.013020 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 3604 | 0.008898 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.011854 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.023742 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | -0.013413 |
| 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.009140 |
| 3 1 1 2 | 1 12 3 1 | 31 57 | 4399 | 0.007771 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | 0.013020 |
| 3 1 1 2 | 1 14 2 1 | 16 59 | 4540 | -0.008898 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.012017 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.018553 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.037214 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | -0.029642 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.012654 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | 0.013966 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | -0.008493 |
| 4 1 1 1 | 4 19 2 2 | 10 46 | 8254 | -0.007672 |
| 4 1 1 1 | 2 22 3 2 | 14 49 | 8402 | 0.009669 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.037214 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | 0.008470 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | 0.024019 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.037214 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | 0.029642 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.012772 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.012781 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | -0.009012 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | -0.016630 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | 0.008493 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | -0.010516 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.037214 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | -0.008470 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | -0.024019 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.015774 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.012781 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | 0.013211 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | 8359 | -0.007885 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | 0.009886 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.009245 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.008065 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.021049 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.008507 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.016630 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.015133 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | 0.012630 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | 0.009196 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | 0.010516 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.015774 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.012781 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.013211 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | 0.016630 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | -0.008493 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.009245 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.008065 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.021049 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.008507 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.016630 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.015133 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | -0.012630 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | -0.009196 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.012772 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.012781 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | 0.009012 |
| 2 1 3 1 | 5 23 1 2 | 38 50 | 8474 | -0.007527 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.012017 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.018553 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.012654 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | -0.013965 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.008493 |
| 2 1 3 1 | 10 26 1 3 | 43 80 | 9919 | 0.007672 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | 10024 | 0.007885 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | -0.009886 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | 10052 | -0.009669 |
| 3 2 2 2 | 5 4 1 1 | 23 85 | 10139 | 0.007527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.007489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1394 %
Double Excitation Contribution : 5.8606 %
||T1||/||T2|| : 4.0079
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 | | 0.630562 |
| 2 3 | 2 1 | 35 | | -0.242478 |
| 3 2 | 1 1 | 19 | | 0.630562 |
| 3 2 | 2 1 | 20 | | -0.242478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.103447 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.061334 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.061334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194051
Printed all double excitations greater than 0.048417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1391 %
Double Excitation Contribution : 5.8609 %
||T1||/||T2|| : 4.0078
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 | | 0.246775 |
| 2 3 | 2 1 | 35 | | 0.633325 |
| 3 2 | 1 1 | 19 | | 0.246762 |
| 3 2 | 2 1 | 20 | | 0.633293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.079184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194051
Printed all double excitations greater than 0.048419
*******************************************************************************
--------------------------
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 0.6065400108 16.5047932739
2 0.6293940122 17.1266822858
3 0.8353591378 22.7312784513
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.162687767540461
@@ 4 2 -112.139833766171947
@@ 4 3 -111.933868640611124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1735 % / 0.7443 %
||T1||/||T2|| : 10.3902
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 | | 0.627225 |
| 2 3 | 2 1 | 35 | | -0.273155 |
| 3 2 | 1 1 | 19 | | 0.627225 |
| 3 2 | 2 1 | 20 | | -0.273155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004676 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004676 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.007494 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.004495 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.007494 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.004495 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | -0.004155 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006264 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | -0.005728 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.006152 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004310 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005148 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006013 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006413 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.004316 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011303 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006376 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004385 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006013 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011303 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006376 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004385 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006413 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.004316 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.006152 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | 0.004155 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006264 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004310 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.005728 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005148 |
| 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | -0.003881 |
| 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | -0.003881 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.005559 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005861 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.006271 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.008935 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.017800 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015211 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004468 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.006775 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.003864 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.007297 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004293 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | -0.004024 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.003924 |
| 4 1 1 1 | 4 19 2 2 | 10 46 | (-) 8254 | 0.003922 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013231 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.010736 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.017800 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015211 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.006130 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.006735 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005123 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004832 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013231 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.008518 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.010736 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007447 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.004367 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.005970 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004310 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004953 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004187 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.004125 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.004583 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004973 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.004439 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.007021 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.009540 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004465 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004190 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.008179 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.008048 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.007510 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.004614 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.005896 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004498 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004832 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007447 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.004367 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.005970 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.004125 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.004583 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004973 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.004439 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.007021 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.009540 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004465 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.004190 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.008179 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.008048 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.007510 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.004614 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.005896 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004498 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.005728 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.006130 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.006735 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005123 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.005559 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005861 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.006271 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.008935 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004468 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.006775 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.003864 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.007297 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004293 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | -0.004024 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.003924 |
| 2 1 3 1 | 10 26 1 3 | 43 80 | (-) 9919 | 0.003922 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004310 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004953 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.008518 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.005728 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.003832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3072 %
Double Excitation Contribution (+/-): 0.2015 % / 1.4913 %
||T1||/||T2|| : 7.6205
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 | | -0.638133 |
| 2 3 | 2 1 | 35 | | 0.256926 |
| 3 2 | 1 1 | 19 | | 0.638133 |
| 3 2 | 2 1 | 20 | | -0.256926 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.053790 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.031777 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.031777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3564 %
Double Excitation Contribution (+/-): 0.2377 % / 1.4059 %
||T1||/||T2|| : 7.7358
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 | | 0.275665 |
| 2 3 | 2 1 | 35 | | 0.641377 |
| 3 2 | 1 1 | 19 | | 0.275656 |
| 3 2 | 2 1 | 20 | | 0.641354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.036333 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.036334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025641
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 : -112.7692277783868207
Iter. 1: Coupled cluster CC3 energy : -112.7798640071653438
Iter. 2: Coupled cluster CC3 energy : -112.7798244857060439
Iter. 3: Coupled cluster CC3 energy : -112.7800757945297647
Iter. 4: Coupled cluster CC3 energy : -112.7801092861605241
Iter. 5: Coupled cluster CC3 energy : -112.7801036203754137
Iter. 6: Coupled cluster CC3 energy : -112.7801043820422393
Iter. 7: Coupled cluster CC3 energy : -112.7801043616934749
Iter. 8: Coupled cluster CC3 energy : -112.7801043448763068
Iter. 9: Coupled cluster CC3 energy : -112.7801043391363862
CC3 energy converged to within 0.10D-07 is -112.780104339136
Final 2-norm of the CC vector function: 2.15104991D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4410905077
Total RSTAR energy: -112.7692277784
Total CC3 energy: -112.7801043391
+--------------------------------------------+
! 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= 0.638565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4914320482 13.3725462763
2 0.5726888618 15.5836566499
3 0.6352813867 17.2868858939
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.288672290950046
@@ 1 2 -112.207415477385155
@@ 1 3 -112.144822952473504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1061 %
Double Excitation Contribution : 5.8939 %
||T1||/||T2|| : 3.9958
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 | | 0.959047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078663 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092561 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.050995 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086899 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194017
Printed all double excitations greater than 0.048555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5590 %
Double Excitation Contribution : 4.4410 %
||T1||/||T2|| : 4.6387
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 | | 0.957036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047561 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.115742 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042670 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.048171 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.048171 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.044257 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.044257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7734 %
Double Excitation Contribution : 6.2266 %
||T1||/||T2|| : 3.8807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.629884 |
| 2 2 | 2 1 | 83 | | 0.239777 |
| 3 3 | 1 1 | 97 | | 0.629884 |
| 3 3 | 2 1 | 98 | | -0.239777 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.067745 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.075170 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.067745 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.075170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193673
Printed all double excitations greater than 0.049906
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= 0.635281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491435 13.372638
2 0.572691 15.583715
3 0.635284 17.286960
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.144820213581639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1061 %
Double Excitation Contribution : 5.8939 %
||T1||/||T2|| : 3.9958
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 | | 0.959047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078663 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092561 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.050995 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086899 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194017
Printed all double excitations greater than 0.048555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5590 %
Double Excitation Contribution : 4.4410 %
||T1||/||T2|| : 4.6387
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 | | 0.957035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047561 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.115742 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042670 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.048171 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.048171 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.044257 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.044257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7734 %
Double Excitation Contribution : 6.2266 %
||T1||/||T2|| : 3.8807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.629884 |
| 2 2 | 2 1 | 83 | | 0.239777 |
| 3 3 | 1 1 | 97 | | 0.629884 |
| 3 3 | 2 1 | 98 | | -0.239777 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.067745 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.075170 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.067745 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.075170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193673
Printed all double excitations greater than 0.049906
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= 0.572691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491549 13.375724
2 0.572764 15.585712
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.207339948890152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1300 %
Double Excitation Contribution : 5.8700 %
||T1||/||T2|| : 4.0045
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 | | 0.959174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078342 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092364 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.050923 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086692 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5715 %
Double Excitation Contribution : 4.4285 %
||T1||/||T2|| : 4.6456
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 | | 0.957081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047491 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.115600 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.042675 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.048045 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.048045 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.044140 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.044140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042088
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491686 13.379457
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491686 13.379453
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.288418457128273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1586 %
Double Excitation Contribution : 5.8414 %
||T1||/||T2|| : 4.0149
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 | | 0.959321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077973 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092136 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.050835 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086448 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048338
--------------------------
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= 0.574200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4623908875 12.5822960940
2 0.5101681440 13.8823813770
3 0.5742430365 15.6259478950
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.317713451671324
@@ 1 2 -112.269936195177280
@@ 1 3 -112.205861302675160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6639 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0976 %
||T1||/||T2|| : 8.5932
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 | | 0.942621 |
| 1 1 | 2 3 | 56 | | -0.273144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036540 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024651 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040471 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1080 %
Double Excitation Contribution (+/-): 0.1247 % / 0.7674 %
||T1||/||T2|| : 10.5405
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 | | 0.265370 |
| 1 1 | 2 3 | 56 | | 0.944051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042411 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.025441 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.025335 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.025335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9918 %
Double Excitation Contribution (+/-): 0.3489 % / 0.6594 %
||T1||/||T2|| : 9.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.612596 |
| 2 2 | 2 1 | 83 | | -0.279392 |
| 3 3 | 1 1 | 97 | | 0.612587 |
| 3 3 | 2 1 | 98 | | -0.279388 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.028932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020082
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= 0.574243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462391 12.582296
2 0.510168 13.882381
3 0.574243 15.625949
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.205861276039272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6639 %
Double Excitation Contribution (+/-): 0.2385 % / 1.0976 %
||T1||/||T2|| : 8.5932
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 | | 0.942621 |
| 1 1 | 2 3 | 56 | | -0.273144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036540 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024651 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040471 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1080 %
Double Excitation Contribution (+/-): 0.1247 % / 0.7674 %
||T1||/||T2|| : 10.5405
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 | | 0.265370 |
| 1 1 | 2 3 | 56 | | 0.944051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042411 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.025441 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.025335 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.025335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9918 %
Double Excitation Contribution (+/-): 0.3489 % / 0.6594 %
||T1||/||T2|| : 9.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.612596 |
| 2 2 | 2 1 | 83 | | -0.279392 |
| 3 3 | 1 1 | 97 | | 0.612587 |
| 3 3 | 2 1 | 98 | | -0.279388 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.028932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020082
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= 0.510168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462488 12.584933
2 0.510214 13.883619
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.269890724569109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6676 %
Double Excitation Contribution (+/-): 0.2378 % / 1.0946 %
||T1||/||T2|| : 8.6055
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 | | 0.942621 |
| 1 1 | 2 3 | 56 | | -0.273216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036464 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024627 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040402 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.1243 % / 0.7656 %
||T1||/||T2|| : 10.5532
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 | | 0.265730 |
| 1 1 | 2 3 | 56 | | 0.943962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042343 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.025431 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.025296 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.025296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018867
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462566 12.587073
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.317537894955322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6712 %
Double Excitation Contribution (+/-): 0.2372 % / 1.0915 %
||T1||/||T2|| : 8.6173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.942646 |
| 1 1 | 2 3 | 56 | | -0.273189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036394 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024608 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040335 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023055
*******************************************************************************
--------------------------
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= 0.646850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4202022789 11.4342856559
2 0.6005456804 16.3416792449
3 0.6451999062 17.5567825408
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.359902060277122
@@ 2 2 -112.179558658738372
@@ 2 3 -112.134904432902601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0183 %
Double Excitation Contribution : 5.9817 %
||T1||/||T2|| : 3.9646
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 | | 0.942155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078769 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089295 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056358 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071846 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.064457 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193926
Printed all double excitations greater than 0.048915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9616 %
Double Excitation Contribution : 5.0384 %
||T1||/||T2|| : 4.3414
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 | | 0.930807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058925 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.109034 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.065159 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.048252 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.049090 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.053018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194896
Printed all double excitations greater than 0.044893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6792 %
Double Excitation Contribution : 7.3208 %
||T1||/||T2|| : 3.5580
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 | | 0.886968 |
| 2 1 | 2 2 | 17 | | -0.265361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.112153 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054533 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.085330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.054114
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= 0.645200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420205 11.434350
2 0.600548 16.341739
3 0.645199 17.556750
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 -112.134905612937629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0183 %
Double Excitation Contribution : 5.9817 %
||T1||/||T2|| : 3.9646
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 | | 0.942155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078769 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089295 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056358 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071846 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.064457 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193926
Printed all double excitations greater than 0.048915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9616 %
Double Excitation Contribution : 5.0384 %
||T1||/||T2|| : 4.3414
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 | | 0.930804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058925 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.109034 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.065159 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.048252 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.049089 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.053018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194896
Printed all double excitations greater than 0.044893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6792 %
Double Excitation Contribution : 7.3208 %
||T1||/||T2|| : 3.5581
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 | | 0.886965 |
| 2 1 | 2 2 | 17 | | -0.265359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.112153 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054533 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.085330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.054114
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= 0.600548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420277 11.436327
2 0.600619 16.343662
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.179485807364685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0313 %
Double Excitation Contribution : 5.9687 %
||T1||/||T2|| : 3.9691
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 | | 0.942212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078571 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089197 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056316 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071759 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.064365 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.059026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9756 %
Double Excitation Contribution : 5.0244 %
||T1||/||T2|| : 4.3478
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 | | 0.930859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058712 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.108832 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.065077 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.048183 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048991 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.052978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044830
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420552 11.443798
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420552 11.443789
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 -112.359552813972172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0796 %
Double Excitation Contribution : 5.9204 %
||T1||/||T2|| : 3.9863
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 | | 0.942444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077882 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.088866 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056173 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071382 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.064020 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.058674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193989
Printed all double excitations greater than 0.048664
*******************************************************************************
--------------------------
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= 0.603110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3353985143 9.1266578360
2 0.5673195084 15.4375491136
3 0.6026129307 16.3979319866
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.444705824837641
@@ 2 2 -112.212784830711541
@@ 2 3 -112.177491408456618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0898 %
Double Excitation Contribution (+/-): 0.1361 % / 0.7741 %
||T1||/||T2|| : 10.4339
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 | | 0.907828 |
| 2 1 | 2 3 | 32 | | -0.367063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025596 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030932 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021943 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.2009 % / 1.1093 %
||T1||/||T2|| : 8.6791
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 | | 0.377383 |
| 2 1 | 2 3 | 32 | | 0.905041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023005 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.039621 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.035473 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035639 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1117 %
Double Excitation Contribution (+/-): 0.4265 % / 1.4618 %
||T1||/||T2|| : 7.2082
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 | | 0.888277 |
| 2 1 | 2 2 | 17 | | -0.379363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032374 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.030079 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027483
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= 0.602613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335399 9.126669
2 0.567320 15.437555
3 0.602611 16.397892
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 -112.177492881598909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0898 %
Double Excitation Contribution (+/-): 0.1361 % / 0.7741 %
||T1||/||T2|| : 10.4339
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 | | 0.907828 |
| 2 1 | 2 3 | 32 | | -0.367063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025596 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030932 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021943 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.2009 % / 1.1093 %
||T1||/||T2|| : 8.6791
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 | | 0.377383 |
| 2 1 | 2 3 | 32 | | 0.905041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.023005 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.039621 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.035473 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035639 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1117 %
Double Excitation Contribution (+/-): 0.4265 % / 1.4618 %
||T1||/||T2|| : 7.2082
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 | | 0.888277 |
| 2 1 | 2 2 | 17 | | -0.379363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032374 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.030079 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027483
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= 0.567320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335447 9.127975
2 0.567367 15.438831
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.212737733206467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0908 %
Double Excitation Contribution (+/-): 0.1360 % / 0.7732 %
||T1||/||T2|| : 10.4398
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 | | 0.907827 |
| 2 1 | 2 3 | 32 | | -0.367076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025562 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030909 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021928 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.2005 % / 1.1077 %
||T1||/||T2|| : 8.6857
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 | | 0.377364 |
| 2 1 | 2 3 | 32 | | 0.905060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | -0.022985 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.039582 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.035437 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035619 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335742 9.135994
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335741 9.135988
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 -112.444362940653420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.1351 % / 0.7666 %
||T1||/||T2|| : 10.4834
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 | | 0.907861 |
| 2 1 | 2 3 | 32 | | -0.367089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025313 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030754 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021800 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018992
*******************************************************************************
--------------------------
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= 0.646850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4202022789 11.4342856559
2 0.6005456804 16.3416792449
3 0.6451999062 17.5567825408
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.359902060277122
@@ 3 2 -112.179558658738372
@@ 3 3 -112.134904432902601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0183 %
Double Excitation Contribution : 5.9817 %
||T1||/||T2|| : 3.9646
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 | | 0.942155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078769 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089295 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056358 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059123 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071846 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.064457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193926
Printed all double excitations greater than 0.048915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9616 %
Double Excitation Contribution : 5.0384 %
||T1||/||T2|| : 4.3414
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 | | 0.930807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058925 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.109034 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.048252 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.065159 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.049090 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.053018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194896
Printed all double excitations greater than 0.044893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6792 %
Double Excitation Contribution : 7.3208 %
||T1||/||T2|| : 3.5580
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 | | 0.886968 |
| 3 1 | 2 2 | 17 | | -0.265361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.085330 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.112153 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.054114
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= 0.645200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420205 11.434350
2 0.600548 16.341739
3 0.645199 17.556750
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 -112.134905612937629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0183 %
Double Excitation Contribution : 5.9817 %
||T1||/||T2|| : 3.9646
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 | | 0.942155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078769 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089295 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056358 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059123 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071846 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.064457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193926
Printed all double excitations greater than 0.048915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9616 %
Double Excitation Contribution : 5.0384 %
||T1||/||T2|| : 4.3414
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 | | 0.930804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058925 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.109034 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.048252 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.065159 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.049089 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.053018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194896
Printed all double excitations greater than 0.044893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6792 %
Double Excitation Contribution : 7.3208 %
||T1||/||T2|| : 3.5581
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 | | 0.886965 |
| 3 1 | 2 2 | 17 | | -0.265359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.085330 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.112153 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.054114
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= 0.600548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420277 11.436327
2 0.600619 16.343662
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.179485807364671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0313 %
Double Excitation Contribution : 5.9687 %
||T1||/||T2|| : 3.9691
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 | | 0.942212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078571 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.089197 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056316 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.059026 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071759 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.064365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9756 %
Double Excitation Contribution : 5.0244 %
||T1||/||T2|| : 4.3478
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 | | 0.930859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058712 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.108832 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.048183 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.065077 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048991 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.052978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044830
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420552 11.443798
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420552 11.443789
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 -112.359552813972172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0796 %
Double Excitation Contribution : 5.9204 %
||T1||/||T2|| : 3.9863
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 | | 0.942444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077882 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.088866 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.056173 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.058674 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071382 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.064020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193989
Printed all double excitations greater than 0.048664
*******************************************************************************
--------------------------
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= 0.603110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3353985143 9.1266578360
2 0.5673195084 15.4375491136
3 0.6026129307 16.3979319866
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.444705824837655
@@ 3 2 -112.212784830711541
@@ 3 3 -112.177491408456632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0898 %
Double Excitation Contribution (+/-): 0.1361 % / 0.7741 %
||T1||/||T2|| : 10.4339
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 | | 0.907828 |
| 3 1 | 2 3 | 32 | | -0.367063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025596 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030932 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021943 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.2009 % / 1.1093 %
||T1||/||T2|| : 8.6791
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 | | 0.377383 |
| 3 1 | 2 3 | 32 | | 0.905041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023005 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.039621 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.035473 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035639 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1117 %
Double Excitation Contribution (+/-): 0.4265 % / 1.4618 %
||T1||/||T2|| : 7.2082
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 | | 0.888277 |
| 3 1 | 2 2 | 17 | | -0.379363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042594 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032374 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027483
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= 0.602613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335399 9.126669
2 0.567320 15.437555
3 0.602611 16.397892
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 -112.177492881598909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0898 %
Double Excitation Contribution (+/-): 0.1361 % / 0.7741 %
||T1||/||T2|| : 10.4339
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 | | 0.907828 |
| 3 1 | 2 3 | 32 | | -0.367063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025596 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030932 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021943 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.2009 % / 1.1093 %
||T1||/||T2|| : 8.6791
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 | | 0.377383 |
| 3 1 | 2 3 | 32 | | 0.905041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.023005 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.039621 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.035473 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035639 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1117 %
Double Excitation Contribution (+/-): 0.4265 % / 1.4618 %
||T1||/||T2|| : 7.2082
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 | | 0.888277 |
| 3 1 | 2 2 | 17 | | -0.379363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042594 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032374 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027483
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= 0.567320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335447 9.127975
2 0.567367 15.438831
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.212737733206467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0908 %
Double Excitation Contribution (+/-): 0.1360 % / 0.7732 %
||T1||/||T2|| : 10.4398
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 | | 0.907827 |
| 3 1 | 2 3 | 32 | | -0.367076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025562 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030909 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021928 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.2005 % / 1.1077 %
||T1||/||T2|| : 8.6857
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 | | 0.377364 |
| 3 1 | 2 3 | 32 | | 0.905060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | -0.022985 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.039582 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.035437 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035619 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335742 9.135994
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335741 9.135988
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 -112.444362940653420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.1351 % / 0.7666 %
||T1||/||T2|| : 10.4834
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 | | 0.907861 |
| 3 1 | 2 3 | 32 | | -0.367089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025313 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030754 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021800 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018992
*******************************************************************************
--------------------------
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= 0.846244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6339690022 17.2511740964
2 0.6348948403 17.2763674334
3 0.8427217368 22.9316249610
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.146135336922626
@@ 4 2 -112.145209498797669
@@ 4 3 -111.937382602377340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7901 %
Double Excitation Contribution : 4.2099 %
||T1||/||T2|| : 4.7701
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 | | -0.631656 |
| 2 3 | 2 1 | 35 | | 0.249954 |
| 3 2 | 1 1 | 19 | | 0.631656 |
| 3 2 | 2 1 | 20 | | -0.249954 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.044034 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.044034 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.044034 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.044034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1332 %
Double Excitation Contribution : 7.8668 %
||T1||/||T2|| : 3.4222
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 | | 0.624329 |
| 2 3 | 2 1 | 35 | | -0.237631 |
| 3 2 | 1 1 | 19 | | 0.624328 |
| 3 2 | 2 1 | 20 | | -0.237631 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137516 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.075750 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.075750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191972
Printed all double excitations greater than 0.056096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8865 %
Double Excitation Contribution : 10.1135 %
||T1||/||T2|| : 2.9812
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 | | 0.257553 |
| 2 3 | 2 1 | 35 | | 0.603997 |
| 3 2 | 1 1 | 19 | | 0.257551 |
| 3 2 | 2 1 | 20 | | 0.603992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.089713 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.099662 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.099661 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.101671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063604
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= 0.842722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633971 17.251222
2 0.634901 17.276523
3 0.842725 22.931725
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.937378907838919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7901 %
Double Excitation Contribution : 4.2099 %
||T1||/||T2|| : 4.7701
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 | | -0.631656 |
| 2 3 | 2 1 | 35 | | 0.249954 |
| 3 2 | 1 1 | 19 | | 0.631656 |
| 3 2 | 2 1 | 20 | | -0.249954 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.044034 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.044034 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.044034 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.044034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1333 %
Double Excitation Contribution : 7.8667 %
||T1||/||T2|| : 3.4223
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 | | 0.624332 |
| 2 3 | 2 1 | 35 | | -0.237623 |
| 3 2 | 1 1 | 19 | | 0.624332 |
| 3 2 | 2 1 | 20 | | -0.237623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.137514 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.075749 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.075749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191972
Printed all double excitations greater than 0.056095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8863 %
Double Excitation Contribution : 10.1137 %
||T1||/||T2|| : 2.9812
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 | | 0.257535 |
| 2 3 | 2 1 | 35 | | 0.604004 |
| 3 2 | 1 1 | 19 | | 0.257533 |
| 3 2 | 2 1 | 20 | | 0.603999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.089717 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.099664 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.099663 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.101672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063604
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= 0.634901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634152 17.256165
2 0.635287 17.287043
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= 0.635287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634152 17.256160
2 0.635287 17.287028
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.144817727262136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8398 %
Double Excitation Contribution : 4.1602 %
||T1||/||T2|| : 4.7997
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 | | -0.631848 |
| 2 3 | 2 1 | 35 | | 0.250003 |
| 3 2 | 1 1 | 19 | | 0.631848 |
| 3 2 | 2 1 | 20 | | -0.250003 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.043523 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.043523 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.043523 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.043523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.040793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3104 %
Double Excitation Contribution : 7.6896 %
||T1||/||T2|| : 3.4648
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 | | 0.624937 |
| 2 3 | 2 1 | 35 | | -0.237936 |
| 3 2 | 1 1 | 19 | | 0.624937 |
| 3 2 | 2 1 | 20 | | -0.237936 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.134386 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.074565 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.074565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055460
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634153 17.256175
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.145951566518576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8398 %
Double Excitation Contribution : 4.1602 %
||T1||/||T2|| : 4.7997
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 | | -0.631848 |
| 2 3 | 2 1 | 35 | | 0.250003 |
| 3 2 | 1 1 | 19 | | 0.631848 |
| 3 2 | 2 1 | 20 | | -0.250003 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.043523 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.043523 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.043523 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.043523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.040793
*******************************************************************************
--------------------------
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= 0.835359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059516350 16.4887827539
2 0.6255236121 17.0213633405
3 0.8328855476 22.6639686395
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.174152704091625
@@ 4 2 -112.154580727065834
@@ 4 3 -111.947218791505506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.2091 % / 0.8925 %
||T1||/||T2|| : 9.4749
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 | | 0.627916 |
| 2 3 | 2 1 | 35 | | -0.270045 |
| 3 2 | 1 1 | 19 | | 0.627916 |
| 3 2 | 2 1 | 20 | | -0.270045 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.021054 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.021054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6673 %
Double Excitation Contribution (+/-): 0.2478 % / 2.0849 %
||T1||/||T2|| : 6.4706
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 | | -0.636797 |
| 2 3 | 2 1 | 35 | | 0.253773 |
| 3 2 | 1 1 | 19 | | 0.636796 |
| 3 2 | 2 1 | 20 | | -0.253773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.073248 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.040073 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.040073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7503 %
Double Excitation Contribution (+/-): 0.3103 % / 1.9394 %
||T1||/||T2|| : 6.5916
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 | | 0.273044 |
| 2 3 | 2 1 | 35 | | 0.640162 |
| 3 2 | 1 1 | 19 | | 0.273038 |
| 3 2 | 2 1 | 20 | | 0.640148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.045495 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.045494 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.031562 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.031561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.029998
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= 0.832886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605950 16.488736
2 0.625523 17.021355
3 0.832881 22.663857
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.947222902756636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.2091 % / 0.8925 %
||T1||/||T2|| : 9.4749
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 | | 0.627917 |
| 2 3 | 2 1 | 35 | | -0.270044 |
| 3 2 | 1 1 | 19 | | 0.627917 |
| 3 2 | 2 1 | 20 | | -0.270044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.021054 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.021054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6673 %
Double Excitation Contribution (+/-): 0.2478 % / 2.0849 %
||T1||/||T2|| : 6.4706
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 | | -0.636797 |
| 2 3 | 2 1 | 35 | | 0.253773 |
| 3 2 | 1 1 | 19 | | 0.636796 |
| 3 2 | 2 1 | 20 | | -0.253773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.073248 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.040073 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.040073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7503 %
Double Excitation Contribution (+/-): 0.3103 % / 1.9394 %
||T1||/||T2|| : 6.5917
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 | | 0.273039 |
| 2 3 | 2 1 | 35 | | 0.640164 |
| 3 2 | 1 1 | 19 | | 0.273033 |
| 3 2 | 2 1 | 20 | | 0.640150 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.045494 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.045494 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.031562 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.031561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.029998
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= 0.625523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606057 16.491643
2 0.625934 17.032536
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= 0.625934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606057 16.491649
2 0.625934 17.032538
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 -112.154170081157474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9111 %
Double Excitation Contribution (+/-): 0.2067 % / 0.8822 %
||T1||/||T2|| : 9.5308
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 | | 0.627956 |
| 2 3 | 2 1 | 35 | | -0.270107 |
| 3 2 | 1 1 | 19 | | 0.627956 |
| 3 2 | 2 1 | 20 | | -0.270107 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005277 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005277 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.008076 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.005139 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.008076 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.005139 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | -0.004560 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006705 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | -0.006272 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.006712 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004574 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005308 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006489 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006689 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.004554 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.012415 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006871 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004686 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006489 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.012415 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006871 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004686 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006689 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.004554 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.006712 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | 0.004560 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006705 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004574 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.006272 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005308 |
| 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | -0.004199 |
| 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | -0.004199 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.006627 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006678 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.007290 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.010142 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.020811 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016572 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004931 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007596 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004219 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.007701 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004653 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | -0.004222 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.004195 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.015616 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011817 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.020811 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016572 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.006911 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.007469 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005473 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004978 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.015616 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009462 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011817 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.008369 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.004851 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006376 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004770 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.005284 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004647 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.004465 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.004800 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005603 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.005100 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.008705 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.011754 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004970 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004688 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.009024 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.008647 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.008199 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005112 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.006574 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004645 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004978 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.008369 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.004851 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006376 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.004465 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.004800 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005603 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.005100 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008705 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.011754 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004970 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.004688 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.009024 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.008647 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.008199 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005112 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.006574 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004645 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006224 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.006911 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.007469 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005473 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.006627 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006678 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.007290 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.010142 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004931 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007596 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004219 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.007701 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004653 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | -0.004222 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.004195 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004770 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.005284 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009462 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006224 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.004174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7240 %
Double Excitation Contribution (+/-): 0.2446 % / 2.0314 %
||T1||/||T2|| : 6.5526
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 | | -0.636962 |
| 2 3 | 2 1 | 35 | | 0.253955 |
| 3 2 | 1 1 | 19 | | 0.636962 |
| 3 2 | 2 1 | 20 | | -0.253955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.071463 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.039408 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.039408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030173
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606067 16.491923
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 -112.174037318728097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9120 %
Double Excitation Contribution (+/-): 0.2065 % / 0.8815 %
||T1||/||T2|| : 9.5348
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 | | 0.627958 |
| 2 3 | 2 1 | 35 | | -0.270117 |
| 3 2 | 1 1 | 19 | | 0.627958 |
| 3 2 | 2 1 | 20 | | -0.270117 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005274 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005274 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.008071 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.005136 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.008071 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.005136 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | -0.004558 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006703 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | -0.006271 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.006710 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004573 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005308 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006487 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006688 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.004554 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.012411 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.006870 |
| 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004686 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006487 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.012411 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.006870 |
| 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004686 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006688 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.004554 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.006710 |
| 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | 0.004558 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006703 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004573 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | 0.006271 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005308 |
| 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | -0.004197 |
| 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | -0.004197 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.006620 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006671 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.007283 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.010134 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.020796 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016566 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.004929 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007592 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004217 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.007700 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004653 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | -0.004221 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.004194 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.015602 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011812 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.020796 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016566 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.006911 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.007465 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005472 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004978 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.015602 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009453 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011812 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.008369 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.004848 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006374 |
| 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004768 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.005281 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.004642 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.004461 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.004798 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.005601 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.005097 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.008698 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.011743 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004968 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.004686 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.009021 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.008644 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.008196 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005109 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.006570 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004645 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004978 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.008369 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.004848 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006374 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.004461 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.004798 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.005601 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.005097 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008698 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.011743 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004968 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.004686 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.009021 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.008644 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.008196 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005109 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.006570 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004645 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006220 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.006911 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.007465 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005472 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.006620 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006671 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.007283 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.010134 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.004929 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007592 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004217 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.007700 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004653 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | -0.004221 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.004194 |
| 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004768 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.005281 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009453 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006220 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.004642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.004172
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4410905077
Total MP2 energy: -112.7585446669
Total CC2 energy: -112.7607472016
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4972340 | 13.53042 | 109130.241 | 96.68 |
| ^1A1 | 2 | 0.5809928 | 15.80962 | 127513.176 | 97.81 |
| ^1A1 | 3 | 0.6487276 | 17.65278 | 142379.258 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4665445 | 12.69532 | 102394.671 | 99.20 |
| ^3A1 | 2 | 0.5119980 | 13.93218 | 112370.578 | 99.49 |
| ^3A1 | 3 | 0.5807636 | 15.80338 | 127462.883 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4269258 | 11.61724 | 93699.389 | 96.74 |
| ^1B1 | 2 | 0.6056015 | 16.47926 | 132914.167 | 97.32 |
| ^1B1 | 3 | 0.6443295 | 17.53310 | 141413.977 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3372426 | 9.17684 | 74016.184 | 99.46 |
| ^3B1 | 2 | 0.5728290 | 15.58747 | 125721.439 | 99.31 |
| ^3B1 | 3 | 0.6017166 | 16.37354 | 132061.517 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4269258 | 11.61724 | 93699.389 | 96.74 |
| ^1B2 | 2 | 0.6056015 | 16.47926 | 132914.167 | 97.32 |
| ^1B2 | 3 | 0.6443295 | 17.53310 | 141413.977 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3372426 | 9.17684 | 74016.184 | 99.46 |
| ^3B2 | 2 | 0.5728290 | 15.58747 | 125721.439 | 99.31 |
| ^3B2 | 3 | 0.6017166 | 16.37354 | 132061.517 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6407565 | 17.43587 | 140629.802 | 97.36 |
| ^1A2 | 2 | 0.6487276 | 17.65277 | 142379.239 | 96.96 |
| ^1A2 | 3 | 0.8544310 | 23.25025 | 187525.917 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6117503 | 16.64657 | 134263.673 | 99.25 |
| ^3A2 | 2 | 0.6402170 | 17.42119 | 140511.387 | 99.05 |
| ^3A2 | 3 | 0.8427186 | 22.93154 | 184955.342 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2635132309
2 ^1A1 -112.1797544174
3 ^1A1 -112.1120195642
1 ^3A1 -112.2942027500
2 ^3A1 -112.2487491730
3 ^3A1 -112.1799835671
1 ^1B1 -112.3338213678
2 ^1B1 -112.1551456920
3 ^1B1 -112.1164177076
1 ^3B1 -112.4235046498
2 ^3B1 -112.1879181727
3 ^3B1 -112.1590306483
1 ^1B2 -112.3338213678
2 ^1B2 -112.1551456920
3 ^1B2 -112.1164177076
1 ^3B2 -112.4235046498
2 ^3B2 -112.1879181727
3 ^3B2 -112.1590306483
1 ^1A2 -112.1199906732
2 ^1A2 -112.1120196476
3 ^1A2 -111.9063162487
1 ^3A2 -112.1489968917
2 ^3A2 -112.1205302091
3 ^3A2 -111.9180286475
Total SCF energy: -112.4410905077
Total RSTAR energy: -112.7607472016
Total CCSD energy: -112.7692277784
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4948430 | 13.46536 | 108605.485 | 95.15 |
| ^1A1 | 2 | 0.5754251 | 15.65811 | 126291.221 | 96.15 |
| ^1A1 | 3 | 0.6385646 | 17.37623 | 140148.719 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4654040 | 12.66429 | 102144.363 | 98.89 |
| ^3A1 | 2 | 0.5114680 | 13.91775 | 112254.245 | 99.24 |
| ^3A1 | 3 | 0.5741998 | 15.62477 | 126022.290 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4227367 | 11.50325 | 92779.976 | 94.95 |
| ^1B1 | 2 | 0.6030077 | 16.40867 | 132344.897 | 95.85 |
| ^1B1 | 3 | 0.6468501 | 17.60169 | 141967.178 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3367144 | 9.16247 | 73900.275 | 99.22 |
| ^3B1 | 2 | 0.5694075 | 15.49437 | 124970.510 | 98.90 |
| ^3B1 | 3 | 0.6031099 | 16.41145 | 132367.317 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4227367 | 11.50325 | 92779.976 | 94.95 |
| ^1B2 | 2 | 0.6030077 | 16.40867 | 132344.897 | 95.85 |
| ^1B2 | 3 | 0.6468501 | 17.60169 | 141967.178 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3367144 | 9.16247 | 73900.275 | 99.22 |
| ^3B2 | 2 | 0.5694075 | 15.49437 | 124970.510 | 98.90 |
| ^3B2 | 3 | 0.6031099 | 16.41145 | 132367.317 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6358841 | 17.30329 | 139560.431 | 96.49 |
| ^1A2 | 2 | 0.6385646 | 17.37623 | 140148.724 | 94.14 |
| ^1A2 | 3 | 0.8462444 | 23.02748 | 185729.172 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6065400 | 16.50479 | 133120.144 | 99.08 |
| ^3A2 | 2 | 0.6293940 | 17.12668 | 138136.018 | 98.31 |
| ^3A2 | 3 | 0.8353591 | 22.73128 | 183340.137 | 98.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2743847729
2 ^1A1 -112.1938026317
3 ^1A1 -112.1306632227
1 ^3A1 -112.3038238105
2 ^3A1 -112.2577597993
3 ^3A1 -112.1950279719
1 ^1B1 -112.3464911012
2 ^1B1 -112.1662200522
3 ^1B1 -112.1223777129
1 ^3B1 -112.4325133454
2 ^3B1 -112.1998202323
3 ^3B1 -112.1661178985
1 ^1B2 -112.3464911012
2 ^1B2 -112.1662200522
3 ^1B2 -112.1223777129
1 ^3B2 -112.4325133454
2 ^3B2 -112.1998202323
3 ^3B2 -112.1661178985
1 ^1A2 -112.1333436622
2 ^1A2 -112.1306632015
3 ^1A2 -111.9229833970
1 ^3A2 -112.1626877675
2 ^3A2 -112.1398337662
3 ^3A2 -111.9338686406
Total SCF energy: -112.4410905077
Total RSTAR energy: -112.7692277784
Total CC3 energy: -112.7801043391
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4916859 | 13.37945 | 107912.577 | 94.16 |
| ^1A1 | 2 | 0.5727644 | 15.58571 | 125707.252 | 95.57 |
| ^1A1 | 3 | 0.6352841 | 17.28696 | 139428.748 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4625664 | 12.58707 | 101521.599 | 98.67 |
| ^3A1 | 2 | 0.5102136 | 13.88362 | 111978.944 | 99.11 |
| ^3A1 | 3 | 0.5742431 | 15.62595 | 126031.783 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4205515 | 11.44379 | 92300.390 | 94.08 |
| ^1B1 | 2 | 0.6006185 | 16.34366 | 131820.530 | 94.98 |
| ^1B1 | 3 | 0.6451987 | 17.55675 | 141604.751 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3357414 | 9.13599 | 73686.719 | 99.10 |
| ^3B1 | 2 | 0.5673666 | 15.43883 | 124522.576 | 98.69 |
| ^3B1 | 3 | 0.6026115 | 16.39789 | 132257.926 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4205515 | 11.44379 | 92300.390 | 94.08 |
| ^1B2 | 2 | 0.6006185 | 16.34366 | 131820.530 | 94.98 |
| ^1B2 | 3 | 0.6451987 | 17.55675 | 141604.751 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3357414 | 9.13599 | 73686.719 | 99.10 |
| ^3B2 | 2 | 0.5673666 | 15.43883 | 124522.576 | 98.69 |
| ^3B2 | 3 | 0.6026115 | 16.39789 | 132257.926 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6341528 | 17.25617 | 139180.445 | 95.84 |
| ^1A2 | 2 | 0.6352866 | 17.28703 | 139429.294 | 92.31 |
| ^1A2 | 3 | 0.8427254 | 22.93173 | 184956.852 | 89.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6060670 | 16.49192 | 133016.335 | 98.91 |
| ^3A2 | 2 | 0.6259343 | 17.03254 | 137376.689 | 97.72 |
| ^3A2 | 3 | 0.8328814 | 22.66386 | 182796.345 | 97.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2884184571
2 ^1A1 -112.2073399489
3 ^1A1 -112.1448202136
1 ^3A1 -112.3175378950
2 ^3A1 -112.2698907246
3 ^3A1 -112.2058612760
1 ^1B1 -112.3595528140
2 ^1B1 -112.1794858074
3 ^1B1 -112.1349056129
1 ^3B1 -112.4443629407
2 ^3B1 -112.2127377332
3 ^3B1 -112.1774928816
1 ^1B2 -112.3595528140
2 ^1B2 -112.1794858074
3 ^1B2 -112.1349056129
1 ^3B2 -112.4443629407
2 ^3B2 -112.2127377332
3 ^3B2 -112.1774928816
1 ^1A2 -112.1459515665
2 ^1A2 -112.1448177273
3 ^1A2 -111.9373789078
1 ^3A2 -112.1740373187
2 ^3A2 -112.1541700812
3 ^3A2 -111.9472229028
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8727.232 908.117
Date and time (Linux) : Wed Oct 9 15:27:09 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 25 minutes 28 seconds
Total wall time used in DALTON: 15 minutes 8 seconds
Date and time (Linux) : Wed Oct 9 15:27:09 2019
Host name : nazare022.cluster
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