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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 14:41:22 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.60010898 Isotope 1
6 : 0.00000000 0.00000000 -0.79989102 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7998910159
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.763071 0.000000 1.000000 0.000000
IC 3.763071 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 134299.63 MHz ( 4.479754 cm-1)
@ Nuclear repulsion energy : 34.285714285714 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00152578 0.00387814 0.01293608
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.701374 -11.407626 -1.708375 -0.779912 -0.355396
-0.052217
Huckel EWMO eigenvalues for symmetry : 2
-0.815192 -0.207908
Huckel EWMO eigenvalues for symmetry : 3
-0.815192 -0.207908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:22 2019
Host name : nazare077.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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -111.047414065 4.75D+00 -1.11D+02 5 1 1 0
Virial theorem: -V/T = 1.972877
@ MULPOP C 0.08; O -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.800310185 1.49D+00 -7.53D-01 5 1 1 0
Virial theorem: -V/T = 1.933909
@ MULPOP C -0.40; O 0.40;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.860710977 2.45D-01 -6.04D-02 5 1 1 0
Virial theorem: -V/T = 1.951851
@ MULPOP C -0.55; O 0.55;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.864769421 8.56D-02 -4.06D-03 5 1 1 0
Virial theorem: -V/T = 1.951128
@ MULPOP C -0.55; O 0.55;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.865186665 1.94D-02 -4.17D-04 5 1 1 0
Virial theorem: -V/T = 1.951590
@ MULPOP C -0.58; O 0.58;
-----------------------------------------------------------------------------
@ 6 -111.865217339 2.61D-03 -3.07D-05 5 1 1 0
Virial theorem: -V/T = 1.951536
@ MULPOP C -0.58; O 0.58;
-----------------------------------------------------------------------------
@ 7 -111.865218018 3.26D-04 -6.78D-07 5 1 1 0
Virial theorem: -V/T = 1.951551
@ MULPOP C -0.59; O 0.59;
-----------------------------------------------------------------------------
@ 8 -111.865218029 4.51D-05 -1.10D-08 5 1 1 0
Virial theorem: -V/T = 1.951550
@ MULPOP C -0.59; O 0.59;
-----------------------------------------------------------------------------
@ 9 -111.865218029 5.45D-06 -2.26D-10 5 1 1 0
Virial theorem: -V/T = 1.951550
@ MULPOP C -0.59; O 0.59;
-----------------------------------------------------------------------------
@ 10 -111.865218029 7.70D-07 -3.33D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -111.865218028842 7.70D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63363808 -11.24175243 -1.73404788 -0.81751790 -0.49007482
0.26565918 0.36055454 0.67565768 0.82581691 1.01397553
1.28161613 1.31542682 1.89411514 2.18300367 2.69630200
2.82512318 3.22848849 3.28042889 3.49353562 3.62104038
4.03565488 6.50564459 6.56391795 6.73020184 6.85486554
2 B1 -0.88457008 0.24856306 0.48231977 0.80029976 1.25667896
1.64880145 2.52125624 2.94250561 3.37589981 3.74368360
4.01660075 5.08912073 5.67731030 6.92729593 8.05076799
8.82545599
3 B2 -0.88457008 0.24856306 0.48231977 0.80029976 1.25667896
1.64880145 2.52125624 2.94250561 3.37589981 3.74368360
4.01660075 5.08912073 5.67731030 6.92729593 8.05076799
8.82545599
4 A2 0.82581691 1.89411514 3.22848849 3.49353562 6.73020184
6.85486554
E(LUMO) : 0.24856306 au (symmetry 3)
- E(HOMO) : -0.49007482 au (symmetry 1)
------------------------------------------
gap : 0.73863788 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.386 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.865218028842
@ Nuclear repulsion: 34.285714285714
@ Electronic energy: -146.150932314556
@ Final gradient norm: 0.000000770378
Date and time (Linux) : Wed Oct 9 14:41:22 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0005 0.9905 -0.0847 0.0399 0.0185 0.1174 -0.0209
2 C :s -0.0016 -0.0106 0.5500 -0.3111 0.6580 0.2822 0.2124
3 C :s -0.0011 0.0089 -0.0351 0.0353 -0.0148 -0.3415 0.5471
4 C :s 0.0022 0.0008 -0.1730 0.1614 0.2874 3.6876 -2.2761
5 C :pz 0.0008 0.0458 0.6471 -0.5199 -0.7423 0.1765 -0.3318
6 C :pz -0.0075 -0.0516 -0.2190 0.2214 0.1811 0.1661 -0.5043
7 C :pz 0.0001 -0.0160 -0.2062 0.1858 0.1148 1.6302 1.5895
8 C :dxx 0.0003 -0.0012 -0.0076 0.0068 0.0052 -0.0499 0.0934
9 C :dyy 0.0003 -0.0012 -0.0076 0.0068 0.0052 -0.0499 0.0934
10 C :dzz -0.0007 0.0039 0.0315 -0.0200 -0.0138 -0.0392 0.0655
11 C :dxx -0.0005 -0.0014 -0.0070 0.0072 0.0001 -0.2971 0.5483
12 C :dyy -0.0005 -0.0014 -0.0070 0.0072 0.0001 -0.2971 0.5483
13 C :dzz -0.0017 -0.0040 0.0035 0.0161 -0.0069 -0.1790 0.6847
14 C :fxxz 0.0009 0.0029 0.0038 -0.0056 -0.0065 -0.0089 0.0341
15 C :fyyz 0.0009 0.0029 0.0038 -0.0056 -0.0065 -0.0089 0.0341
16 C :fzzz 0.0003 0.0034 0.0085 -0.0084 -0.0080 0.0082 0.0511
17 O :s 0.9947 -0.0161 -0.0712 0.0391 0.0141 -0.0208 0.0493
18 O :s -0.0106 -0.0162 0.7048 0.4741 -0.1832 -0.3126 0.0502
19 O :s 0.0102 0.0032 -0.0259 0.0051 0.0044 0.2375 0.0572
20 O :s 0.0006 0.0254 -0.2361 0.1391 -0.0684 -3.6041 -1.4135
21 O :pz -0.0130 -0.0171 -0.4585 0.9707 0.1305 -0.1400 0.1297
22 O :pz 0.0101 0.0084 0.1639 -0.1306 -0.0444 0.0085 -0.2874
23 O :pz 0.0038 0.0008 0.1816 -0.1488 -0.0533 0.1665 -0.1979
24 O :dxx 0.0004 0.0001 -0.0007 0.0040 0.0022 0.0232 0.0045
25 O :dyy 0.0004 0.0001 -0.0007 0.0040 0.0022 0.0232 0.0045
26 O :dzz 0.0023 0.0037 0.0182 -0.0147 -0.0096 0.0202 -0.0009
27 O :dxx 0.0026 0.0016 -0.0091 0.0089 0.0045 0.2083 0.0463
28 O :dyy 0.0026 0.0016 -0.0091 0.0089 0.0045 0.2083 0.0463
29 O :dzz 0.0019 0.0003 -0.0055 0.0076 -0.0002 0.2054 0.1388
30 O :fxxz -0.0002 0.0015 -0.0012 -0.0009 -0.0032 0.0041 0.0117
31 O :fyyz -0.0002 0.0015 -0.0012 -0.0009 -0.0032 0.0041 0.0117
Orbital 8 9 10 11 12 13 14
1 C :s 0.2818 0.0000 0.1592 -0.4446 -0.1529 0.0000 -0.3836
2 C :s 1.2783 0.0000 0.7859 -2.3897 -0.1967 0.0000 -1.1502
3 C :s 0.5976 0.0000 -0.9827 0.9283 -2.0897 0.0000 -3.9953
4 C :s -1.6931 0.0000 3.0706 -2.2487 0.5181 0.0000 0.4690
5 C :pz 0.4348 0.0000 0.1517 0.0597 -1.0468 0.0000 0.5409
6 C :pz -1.0437 0.0000 -0.7593 0.8327 0.4596 0.0000 -2.4717
7 C :pz -0.6746 0.0000 1.8367 0.1544 -0.9776 0.0000 -0.3742
8 C :dxx 0.0274 0.0097 -0.0866 0.1863 -0.1660 0.0144 -0.1438
9 C :dyy 0.0274 -0.0097 -0.0866 0.1863 -0.1660 -0.0144 -0.1438
10 C :dzz -0.0213 -0.0000 -0.0110 0.1349 -0.2768 -0.0000 -0.2337
11 C :dxx 0.4006 -0.5022 -0.7269 0.6374 -1.7820 -0.3567 -1.4613
12 C :dyy 0.4006 0.5022 -0.7269 0.6374 -1.7820 0.3567 -1.4613
13 C :dzz 0.1232 0.0000 0.4231 1.7782 -1.0386 0.0000 -0.5344
14 C :fxxz 0.0590 -0.0294 0.0359 0.0295 -0.0056 -0.0185 0.1722
15 C :fyyz 0.0590 0.0294 0.0359 0.0295 -0.0056 0.0185 0.1722
16 C :fzzz 0.0080 -0.0000 0.1435 0.0534 -0.0239 -0.0000 0.3236
17 O :s 0.1310 -0.0000 -0.0490 -0.2592 -0.3734 -0.0000 -0.2844
18 O :s 0.3028 -0.0000 0.2311 -0.9689 -1.4786 -0.0000 -1.1999
19 O :s -0.0008 0.0000 0.3564 -0.8439 -1.1331 0.0000 -1.0373
20 O :s -0.2264 -0.0000 -4.7975 2.8524 12.1502 -0.0000 10.4446
21 O :pz -0.1953 -0.0000 -0.0018 -0.2233 -0.3026 -0.0000 -0.5485
22 O :pz -0.8992 0.0000 -0.1917 -0.0941 0.1889 0.0000 0.3374
23 O :pz 2.4441 0.0000 -0.8593 -0.6393 -2.8826 0.0000 -4.0013
24 O :dxx -0.0206 -0.0130 0.0362 -0.0569 -0.0781 -0.0046 -0.0934
25 O :dyy -0.0206 0.0130 0.0362 -0.0569 -0.0781 0.0046 -0.0934
26 O :dzz 0.0089 -0.0000 0.0556 -0.0383 -0.0566 -0.0000 0.0075
27 O :dxx -0.0164 -0.0009 0.3186 -0.6681 -0.9212 0.6056 -1.1150
28 O :dyy -0.0164 0.0009 0.3186 -0.6681 -0.9212 -0.6056 -1.1150
29 O :dzz -0.1750 0.0000 0.6168 -0.5864 -0.9604 0.0000 0.5970
30 O :fxxz 0.0605 -0.0039 0.0195 0.0093 -0.0149 -0.0171 -0.0374
31 O :fyyz 0.0605 0.0039 0.0195 0.0093 -0.0149 0.0171 -0.0374
32 O :fzzz 0.0790 -0.0000 -0.0143 -0.0280 -0.0341 0.0000 -0.1748
Orbital 15
1 C :s -0.5271
2 C :s -2.0667
3 C :s 0.0823
4 C :s 0.6583
5 C :pz -0.3767
6 C :pz 0.6093
7 C :pz -0.4025
8 C :dxx -0.2053
9 C :dyy -0.2053
10 C :dzz 0.3909
11 C :dxx 0.0201
12 C :dyy 0.0201
13 C :dzz -0.8092
14 C :fxxz -0.3234
15 C :fyyz -0.3234
16 C :fzzz -0.2467
17 O :s 0.0525
18 O :s 0.3629
19 O :s 0.2944
20 O :s 1.2985
21 O :pz -1.6003
22 O :pz 2.1888
23 O :pz -0.0768
24 O :dxx 0.0341
25 O :dyy 0.0341
26 O :dzz -0.0188
27 O :dxx 0.3222
28 O :dyy 0.3222
29 O :dzz 0.1720
30 O :fxxz -0.1454
31 O :fyyz -0.1454
32 O :fzzz -0.1327
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6746 -0.2933 -0.3607 0.1656 -0.3201 -2.8724 2.8415
2 C :px -0.1471 0.4346 -2.0157 -0.4367 -1.5018 7.0957 -2.1928
3 C :px -0.1912 -1.4161 0.2819 -1.6596 -0.3900 0.6488 -0.0169
4 C :dxz 0.0572 0.0385 -0.1235 -0.1475 -0.1245 0.4550 -0.1418
5 C :dxz 0.0433 -0.1172 -0.2365 -1.1251 -2.0528 1.0827 1.0943
6 C :fxxx 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485
7 C :fxyy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485
8 C :fxzz 0.0160 -0.0461 0.0600 -0.1288 -0.1285 -0.1912 0.3843
9 O :px 0.8443 0.4113 0.1685 -0.4907 0.0367 -0.0329 -0.8354
10 O :px -0.0915 -0.0938 0.0940 -0.1724 2.1568 -1.0845 0.4532
11 O :px -0.1419 0.6490 1.3918 2.8456 1.2422 -1.5844 -1.3935
12 O :dxz -0.0277 0.0043 0.0149 0.0102 -0.0026 0.0962 -0.0131
13 O :dxz -0.0141 -0.0238 -0.1841 -0.4041 -0.2797 1.1471 1.4376
14 O :fxxx 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854
15 O :fxyy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854
16 O :fxzz 0.0082 0.0056 0.0470 0.0606 -0.0720 -0.1533 -0.0402
Orbital 8 9 10 11
1 C :px -0.0000 -0.0762 -0.1657 0.0106
2 C :px 0.0000 -0.1519 -5.8875 2.4337
3 C :px 0.0000 -0.2953 0.4354 -0.3164
4 C :dxz -0.0000 0.3203 -0.6448 -0.0506
5 C :dxz 0.0000 -1.2793 -0.6143 0.7551
6 C :fxxx -0.2018 0.0385 0.8873 -0.1376
7 C :fxyy 0.6053 0.0385 0.8873 -0.1376
8 C :fxzz -0.0000 -0.9304 0.3244 -0.3789
9 O :px 0.0000 -1.0600 0.5397 4.1380
10 O :px -0.0000 2.8831 0.3620 -6.6822
11 O :px -0.0000 0.8221 0.6181 -1.2100
12 O :dxz 0.0000 -0.1001 -0.0070 0.0269
13 O :dxz 0.0000 -0.0329 -0.5904 0.6663
14 O :fxxx -0.0074 -0.0932 0.0383 0.4039
15 O :fxyy 0.0222 -0.0932 0.0383 0.4039
16 O :fxzz 0.0000 -0.0800 0.1924 0.4889
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6746 -0.2933 -0.3607 0.1656 -0.3201 -2.8724 2.8415
2 C :py -0.1471 0.4346 -2.0157 -0.4367 -1.5018 7.0957 -2.1928
3 C :py -0.1912 -1.4161 0.2819 -1.6596 -0.3900 0.6488 -0.0169
4 C :dyz 0.0572 0.0385 -0.1235 -0.1475 -0.1245 0.4550 -0.1418
5 C :dyz 0.0433 -0.1172 -0.2365 -1.1251 -2.0528 1.0827 1.0943
6 C :fxxy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485
7 C :fyyy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485
8 C :fyzz 0.0160 -0.0461 0.0600 -0.1288 -0.1285 -0.1912 0.3843
9 O :py 0.8443 0.4113 0.1685 -0.4907 0.0367 -0.0329 -0.8354
10 O :py -0.0915 -0.0938 0.0940 -0.1724 2.1568 -1.0845 0.4532
11 O :py -0.1419 0.6490 1.3918 2.8456 1.2422 -1.5844 -1.3935
12 O :dyz -0.0277 0.0043 0.0149 0.0102 -0.0026 0.0962 -0.0131
13 O :dyz -0.0141 -0.0238 -0.1841 -0.4041 -0.2797 1.1471 1.4376
14 O :fxxy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854
15 O :fyyy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854
16 O :fyzz 0.0082 0.0056 0.0470 0.0606 -0.0720 -0.1533 -0.0402
Orbital 8 9 10 11
1 C :py -0.0000 -0.0762 -0.1657 0.0106
2 C :py 0.0000 -0.1519 -5.8875 2.4337
3 C :py 0.0000 -0.2953 0.4354 -0.3164
4 C :dyz -0.0000 0.3203 -0.6448 -0.0506
5 C :dyz -0.0000 -1.2793 -0.6143 0.7551
6 C :fxxy 0.6053 0.0385 0.8873 -0.1376
7 C :fyyy -0.2018 0.0385 0.8873 -0.1376
8 C :fyzz -0.0000 -0.9304 0.3244 -0.3789
9 O :py -0.0000 -1.0600 0.5397 4.1380
10 O :py 0.0000 2.8831 0.3620 -6.6822
11 O :py -0.0000 0.8221 0.6181 -1.2100
12 O :dyz 0.0000 -0.1001 -0.0070 0.0269
13 O :dyz -0.0000 -0.0329 -0.5904 0.6663
14 O :fxxy 0.0222 -0.0932 0.0383 0.4039
15 O :fyyy -0.0074 -0.0932 0.0383 0.4039
16 O :fyzz -0.0000 -0.0800 0.1924 0.4889
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0193 0.0287 0.9540 -0.6501 0.0666 0.9101
2 C :dxy 1.0043 -0.7133 -0.6256 -0.2397 -0.2552 0.2175
3 C :fxyz 0.0588 -0.0369 -0.5995 -1.2819 0.0078 0.8917
4 O :dxy 0.0260 -0.0092 0.0395 -0.0502 -1.1834 -0.0998
5 O :dxy 0.0018 1.2112 0.2516 1.1500 0.7136 -0.9092
6 O :fxyz 0.0077 -0.0342 -0.1308 -0.0613 -0.1070 1.3868
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:41:22 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -112.2123315112485784
Iter. 1: Coupled cluster CC2 energy : -112.2123051324501120
Iter. 2: Coupled cluster CC2 energy : -112.2138320979503163
Iter. 3: Coupled cluster CC2 energy : -112.2139743434983501
Iter. 4: Coupled cluster CC2 energy : -112.2139279472122553
Iter. 5: Coupled cluster CC2 energy : -112.2139288563680282
Iter. 6: Coupled cluster CC2 energy : -112.2139298320600318
Iter. 7: Coupled cluster CC2 energy : -112.2139297782124316
Iter. 8: Coupled cluster CC2 energy : -112.2139297473525232
Iter. 9: Coupled cluster CC2 energy : -112.2139297500280861
CC2 energy converged to within 0.10D-07 is -112.213929750028
Final 2-norm of the CC vector function: 2.13981106D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8652180288
Total MP2 energy: -112.2123315112
Total CC2 energy: -112.2139297500
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4848652328 13.1938541410
2 0.5750314170 15.6474008217
3 0.7137792416 19.4229211835
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.729064517183787
@@ 1 2 -111.638898332995879
@@ 1 3 -111.500150508458219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9657 %
Double Excitation Contribution : 3.0343 %
||T1||/||T2|| : 5.6530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.976975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.063806 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.072029 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060168 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196942
Printed all double excitations greater than 0.034838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0087 %
Double Excitation Contribution : 1.9913 %
||T1||/||T2|| : 7.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.974180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.030149 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.085827 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.033210 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.033210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9243 %
Double Excitation Contribution : 4.0757 %
||T1||/||T2|| : 4.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.954318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.061807 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.053905 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.062350 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.057532 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.062350 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.057532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040377
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4555555739 12.3962977492
2 0.5037419666 13.7075161959
3 0.6796999248 18.4955758003
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.758374176171046
@@ 1 2 -111.710187783424601
@@ 1 3 -111.534229825259914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2951 %
Double Excitation Contribution (+/-): 0.1757 % / 0.5292 %
||T1||/||T2|| : 11.8682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.934057 |
| 1 1 | 2 5 | 110 | | -0.315047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028232 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.017919 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | -0.018136 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026784 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | -0.018136 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5164 %
Double Excitation Contribution (+/-): 0.1015 % / 0.3821 %
||T1||/||T2|| : 14.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.319769 |
| 1 1 | 2 5 | 110 | | 0.935898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032015 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.015796 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.015703 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.015703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7916 %
Double Excitation Contribution (+/-): 0.4280 % / 0.7804 %
||T1||/||T2|| : 9.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.923202 |
| 2 2 | 1 1 | 136 | | -0.199806 |
| 3 3 | 1 1 | 151 | | -0.199806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.025105 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.026155 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027555 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | -0.022678 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.026795 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.026155 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027555 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | -0.022678 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.026795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021985
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4464608541 12.1488178358
2 0.6190078683 16.8440609334
3 0.6789543659 18.4752881123
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.767468895920132
@@ 2 2 -111.594921881726023
@@ 2 3 -111.534975384100889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8318 %
Double Excitation Contribution : 3.1682 %
||T1||/||T2|| : 5.5284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.972417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.068203 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085378 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.043783 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.037332 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.044609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6844 %
Double Excitation Contribution : 2.3156 %
||T1||/||T2|| : 6.4950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.963285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.036459 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.043405 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036477 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.034966 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.050301 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.038443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8094 %
Double Excitation Contribution : 4.1906 %
||T1||/||T2|| : 4.7815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.933703 |
| 2 1 | 2 4 | 47 | | 0.203311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.052193 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.042588 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075998 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.055756 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064033 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040942
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3730556110 10.1513595613
2 0.5705491893 15.5254332012
3 0.6494455666 17.6723128353
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.840874139077783
@@ 2 2 -111.643380560709716
@@ 2 3 -111.564484183459882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4976 %
Double Excitation Contribution (+/-): 0.1080 % / 0.3944 %
||T1||/||T2|| : 14.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.915215 |
| 2 1 | 2 5 | 62 | | 0.341064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016896 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024896 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018460 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3606 %
Double Excitation Contribution (+/-): 0.1494 % / 0.4900 %
||T1||/||T2|| : 12.4657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.366777 |
| 2 1 | 2 5 | 62 | | 0.902612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023680 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021844 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.017188 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.018031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6905 %
Double Excitation Contribution (+/-): 0.3951 % / 0.9144 %
||T1||/||T2|| : 8.6813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.903349 |
| 2 1 | 2 4 | 47 | | 0.342869 |
| 2 1 | 3 4 | 48 | | -0.199410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.025741 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.026126 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.023119 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024776 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.024536 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029637 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.025306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022887
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4464608541 12.1488178358
2 0.6190078683 16.8440609334
3 0.6789543659 18.4752881123
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.767468895920132
@@ 3 2 -111.594921881726023
@@ 3 3 -111.534975384100889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8318 %
Double Excitation Contribution : 3.1682 %
||T1||/||T2|| : 5.5284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.972417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.068203 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085378 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.044609 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.037332 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.043783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6844 %
Double Excitation Contribution : 2.3156 %
||T1||/||T2|| : 6.4950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.963285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.036459 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.043405 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036477 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.034966 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.038443 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.050301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8094 %
Double Excitation Contribution : 4.1906 %
||T1||/||T2|| : 4.7815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.933703 |
| 3 1 | 2 4 | 47 | | 0.203311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.052193 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.042588 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064033 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054202 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075998 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.055756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040942
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3730556110 10.1513595613
2 0.5705491893 15.5254332012
3 0.6494455666 17.6723128353
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.840874139077783
@@ 3 2 -111.643380560709730
@@ 3 3 -111.564484183459882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4976 %
Double Excitation Contribution (+/-): 0.1080 % / 0.3944 %
||T1||/||T2|| : 14.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.915215 |
| 3 1 | 2 5 | 62 | | 0.341064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016896 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024896 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016217 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3606 %
Double Excitation Contribution (+/-): 0.1494 % / 0.4900 %
||T1||/||T2|| : 12.4657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.366777 |
| 3 1 | 2 5 | 62 | | 0.902612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.018031 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023680 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021844 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.017188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6905 %
Double Excitation Contribution (+/-): 0.3951 % / 0.9144 %
||T1||/||T2|| : 8.6813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.903349 |
| 3 1 | 2 4 | 47 | | 0.342869 |
| 3 1 | 3 4 | 48 | | -0.199410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.025741 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029637 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.025306 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.026126 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.023119 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024776 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.024536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022887
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7645938254 20.8056563488
2 0.7684132891 20.9095892416
3 0.9231422280 25.1199778459
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.449335924582769
@@ 4 2 -111.445516460932652
@@ 4 3 -111.290787522050351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2110 %
Double Excitation Contribution : 2.7890 %
||T1||/||T2|| : 5.9038
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 | 46 | | -0.645432 |
| 2 3 | 2 1 | 47 | | -0.219389 |
| 3 2 | 1 1 | 31 | | 0.645432 |
| 3 2 | 2 1 | 32 | | 0.219389 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.033871 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.033871 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.033871 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.033871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8560 %
Double Excitation Contribution : 3.1440 %
||T1||/||T2|| : 5.5504
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 | 46 | | 0.652784 |
| 2 3 | 2 1 | 47 | | 0.201701 |
| 3 2 | 1 1 | 31 | | 0.652784 |
| 3 2 | 2 1 | 32 | | 0.201701 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.036346 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.036346 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.039861 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.039861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8135 %
Double Excitation Contribution : 3.1865 %
||T1||/||T2|| : 5.5120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.303215 |
| 3 2 | 2 1 | 32 | | 0.303215 |
| 4 1 | 1 5 | 25 | | 0.870986 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.070049 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.048427 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.037148 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | 0.044808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196788
Printed all double excitations greater than 0.035701
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7384503218 20.0942554266
2 0.7642968396 20.7975749520
3 0.8961398610 24.3852060645
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.475479428223110
@@ 4 2 -111.449632910456316
@@ 4 3 -111.317789888993758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1932 %
Double Excitation Contribution (+/-): 0.2290 % / 0.5778 %
||T1||/||T2|| : 11.0880
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 | 46 | | 0.626337 |
| 2 3 | 2 1 | 47 | | 0.249690 |
| 3 2 | 1 1 | 31 | | 0.626337 |
| 3 2 | 2 1 | 32 | | 0.249690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004872 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.003705 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004872 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.004470 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.003814 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.004470 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.003705 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.003814 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004474 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.003638 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.003700 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.004672 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005221 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005676 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.006355 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005221 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.006355 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005676 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.003638 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004474 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.003700 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.004672 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005742 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005424 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | -0.004179 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | 0.004065 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.010271 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.014179 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.004880 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.006544 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.006247 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.005819 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.005949 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.005854 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004397 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013400 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.003890 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011550 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011791 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007105 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.004050 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004879 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.003669 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.003687 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.008395 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.008482 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010478 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012165 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | -0.004179 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | 0.004065 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013400 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011791 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.004050 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004879 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.015124 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013876 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004094 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.004753 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004526 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.004337 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.004485 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004515 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007105 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.003687 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.004337 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.004485 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005742 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005424 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.010271 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.014179 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.004880 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006544 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006247 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.005819 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.005949 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.005854 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004397 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011550 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.008395 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.008482 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010478 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012165 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.015124 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013876 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004094 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.004753 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004526 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004151 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004515 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.003890 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004151 |
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.003669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.003593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9766 %
Double Excitation Contribution (+/-): 0.2720 % / 0.7514 %
||T1||/||T2|| : 9.8341
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 | 46 | | 0.651103 |
| 2 3 | 2 1 | 47 | | 0.221469 |
| 3 2 | 1 1 | 31 | | -0.651103 |
| 3 2 | 2 1 | 32 | | -0.221469 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 3271 | 0.006220 |
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | 0.005869 |
| 3 2 1 1 | 1 1 5 3 | 61 31 | (-) 3301 | -0.005371 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | 0.004228 |
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.007598 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | 0.005365 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005869 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | 0.005365 |
| 3 2 1 1 | 1 1 3 5 | 31 61 | (+) 6511 | -0.007424 |
| 3 2 1 1 | 1 1 3 5 | 31 61 | (-) 6511 | -0.005371 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.017182 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010061 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | 0.006481 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.010061 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | (-) 6650 | -0.004284 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004228 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.006481 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.004775 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.004409 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | 0.004968 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | 0.004775 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.004968 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.004775 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.004968 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.004409 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004775 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.004968 |
| 4 1 2 2 | 4 10 1 1 | 79 85 | (-) 9151 | -0.005904 |
| 4 1 2 2 | 4 14 1 1 | 79 89 | (+) 9583 | 0.004099 |
| 1 1 3 2 | 22 1 1 1 | 103 76 | (-) 8203 | 0.005904 |
| 1 1 3 2 | 23 1 1 1 | 104 76 | (+) 8204 | -0.004099 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.005133 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.006125 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.005801 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | 0.004476 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | -0.004349 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.010801 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.015615 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005133 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.006525 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006499 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006201 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.006454 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.006425 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.004660 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.015300 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.013112 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012373 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.008182 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.005635 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009125 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009254 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.011324 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.013144 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | -0.004476 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | 0.004349 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.015300 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012373 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.005635 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018843 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015285 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004524 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.005068 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004796 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (+) 19529 | 0.004080 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004818 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.008182 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.005133 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.006125 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005801 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.010801 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.015615 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005133 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.006525 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006499 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.006201 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.006454 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.006425 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004660 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.013112 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.009125 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.009254 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.011324 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.013144 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.018843 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.015285 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | 0.004524 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.005068 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.004796 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.004309 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (+) 17054 | -0.004080 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | 0.004818 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.1110 % / 0.4406 %
||T1||/||T2|| : 13.4275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.971015 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.019016 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.2139297500280861
Iter. 1: Coupled cluster CCSD energy : -112.2201724407043884
Iter. 2: Coupled cluster CCSD energy : -112.2246653624286949
Iter. 3: Coupled cluster CCSD energy : -112.2245595709568704
Iter. 4: Coupled cluster CCSD energy : -112.2245430178363961
Iter. 5: Coupled cluster CCSD energy : -112.2245494715680394
Iter. 6: Coupled cluster CCSD energy : -112.2245486616117773
Iter. 7: Coupled cluster CCSD energy : -112.2245486638177852
CCSD energy converged to within 0.10D-07 is -112.224548663818
Final 2-norm of the CC vector function: 7.84483102D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8652180288
Total RSTAR energy: -112.2139297500
Total CCSD energy: -112.2245486638
+--------------------------------------------+
! 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: 27462
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 0.4828076758 13.1378651661
2 0.5698947905 15.5076261028
3 0.7194537670 19.5773328759
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.741740988002249
@@ 1 2 -111.654653873344387
@@ 1 3 -111.505094896789544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7330 %
Double Excitation Contribution : 4.2670 %
||T1||/||T2|| : 4.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.970666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.067617 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.087926 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.045558 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.068030 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.068030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6216 %
Double Excitation Contribution : 3.3784 %
||T1||/||T2|| : 5.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.967211 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045448 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.114295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6549 %
Double Excitation Contribution : 4.3451 %
||T1||/||T2|| : 4.6920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.947985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.057559 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.057047 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.054445 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.054005 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.054445 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.054005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041690
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.4546909788 12.3727709198
2 0.5031237864 13.6906946574
3 0.6820845141 18.5604637772
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.769857685059989
@@ 1 2 -111.721424877398064
@@ 1 3 -111.542464149703008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0541 %
Double Excitation Contribution (+/-): 0.1712 % / 0.7747 %
||T1||/||T2|| : 10.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.938550 |
| 1 1 | 2 5 | 110 | | -0.297630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034149 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.021411 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031720 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3051 %
Double Excitation Contribution (+/-): 0.0952 % / 0.5997 %
||T1||/||T2|| : 11.9544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.301909 |
| 1 1 | 2 5 | 110 | | 0.940669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040332 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.019345 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017108 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.018831 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.018831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8097 %
Double Excitation Contribution (+/-): 0.3690 % / 0.8214 %
||T1||/||T2|| : 9.1110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.893823 |
| 2 2 | 1 1 | 136 | | -0.243954 |
| 3 3 | 1 1 | 151 | | -0.243954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.021908 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.024240 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.025285 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.024240 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.025285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021821
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.4422993685 12.0355780530
2 0.6170406319 16.7905297078
3 0.6830705778 18.5872959356
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.782249295284657
@@ 2 2 -111.607508031915827
@@ 2 3 -111.541478085998151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2305 %
Double Excitation Contribution : 4.7695 %
||T1||/||T2|| : 4.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.964417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078422 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.110053 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.049845 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.048709 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.044186 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.052175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.043678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5482 %
Double Excitation Contribution : 3.4518 %
||T1||/||T2|| : 5.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.958074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.059323 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.042262 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.047199 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.065500 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.046472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3357 %
Double Excitation Contribution : 4.6643 %
||T1||/||T2|| : 4.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.924819 |
| 2 1 | 2 4 | 47 | | 0.221745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.047905 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074897 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054483 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.057713 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.050245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043194
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.3722728426 10.1300593519
2 0.5676722453 15.4471475717
3 0.6520158732 17.7422544367
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.852275821182516
@@ 2 2 -111.656876418536811
@@ 2 3 -111.572532790616265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2781 %
Double Excitation Contribution (+/-): 0.1028 % / 0.6191 %
||T1||/||T2|| : 11.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.915827 |
| 2 1 | 2 5 | 62 | | 0.336608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022605 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033855 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022740 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.018243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0268 %
Double Excitation Contribution (+/-): 0.1497 % / 0.8236 %
||T1||/||T2|| : 10.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.361199 |
| 2 1 | 2 5 | 62 | | 0.903188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.032250 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031828 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.021295 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.020655 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.024593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.3211 % / 1.0322 %
||T1||/||T2|| : 8.5377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.892807 |
| 2 1 | 2 4 | 47 | | 0.360821 |
| 2 1 | 3 4 | 48 | | -0.210181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.024095 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027720 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023267
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.4422993685 12.0355780530
2 0.6170406319 16.7905297078
3 0.6830705778 18.5872959356
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.782249295284672
@@ 3 2 -111.607508031915827
@@ 3 3 -111.541478085998151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2305 %
Double Excitation Contribution : 4.7695 %
||T1||/||T2|| : 4.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.964417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078422 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.110053 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.052175 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.048709 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.044186 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.049845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.043678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5482 %
Double Excitation Contribution : 3.4518 %
||T1||/||T2|| : 5.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.958074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.059323 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.042262 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.047199 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.046472 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.065500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3357 %
Double Excitation Contribution : 4.6643 %
||T1||/||T2|| : 4.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.924819 |
| 3 1 | 2 4 | 47 | | 0.221745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.047905 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.057713 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.050245 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074897 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043194
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.3722728426 10.1300593519
2 0.5676722453 15.4471475717
3 0.6520158732 17.7422544367
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.852275821182516
@@ 3 2 -111.656876418536825
@@ 3 3 -111.572532790616279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2781 %
Double Excitation Contribution (+/-): 0.1028 % / 0.6191 %
||T1||/||T2|| : 11.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.915827 |
| 3 1 | 2 5 | 62 | | 0.336608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022605 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033855 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018243 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.022740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0268 %
Double Excitation Contribution (+/-): 0.1497 % / 0.8236 %
||T1||/||T2|| : 10.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.361199 |
| 3 1 | 2 5 | 62 | | 0.903188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024593 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.032250 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031828 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.021295 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.020655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.3211 % / 1.0322 %
||T1||/||T2|| : 8.5377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.892807 |
| 3 1 | 2 4 | 47 | | 0.360821 |
| 3 1 | 3 4 | 48 | | -0.210181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.024095 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027720 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023267
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.7605610643 20.6959193359
2 0.7615148404 20.7218729048
3 0.9051562519 24.6305545403
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.463987599516031
@@ 4 2 -111.463033823378268
@@ 4 3 -111.319392411926444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9142 %
Double Excitation Contribution : 6.0858 %
||T1||/||T2|| : 3.9283
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 | 46 | | 0.636384 |
| 2 3 | 2 1 | 47 | | 0.212153 |
| 3 2 | 1 1 | 31 | | 0.636384 |
| 3 2 | 2 1 | 32 | | 0.212153 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.104476 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.070023 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.070023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4213 %
Double Excitation Contribution : 3.5787 %
||T1||/||T2|| : 5.1906
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 | 46 | | -0.639975 |
| 2 3 | 2 1 | 47 | | -0.223508 |
| 3 2 | 1 1 | 31 | | 0.639975 |
| 3 2 | 2 1 | 32 | | 0.223508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | 0.010787 |
| 3 2 1 1 | 5 1 4 3 | 50 31 | 3290 | 0.008169 |
| 3 2 1 1 | 2 1 5 3 | 62 31 | 3302 | -0.007866 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | 0.010041 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | 4909 | 0.007701 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | -0.010787 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | 5230 | -0.007701 |
| 3 2 1 1 | 1 5 3 4 | 31 50 | 5323 | -0.008169 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.029919 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.019954 |
| 3 2 1 1 | 1 2 3 5 | 31 62 | 6619 | 0.007866 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.029919 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | -0.010041 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.019954 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | -0.011550 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | 0.012423 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | -0.021659 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.013336 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | 0.011316 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.012800 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | 0.011550 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.012800 |
| 1 2 3 1 | 1 1 1 5 | 82 61 | 6562 | 0.008770 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | 0.021659 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.013336 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | -0.011316 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | -0.011550 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | -0.021659 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.013336 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | 0.011316 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.012800 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | -0.012423 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | -0.011550 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | -0.021659 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.013336 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | 0.011316 |
| 3 1 1 2 | 1 13 5 1 | 61 88 | 9457 | -0.008770 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.012800 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | -0.016182 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | -0.007794 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | 0.010431 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.036834 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | -0.016182 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | -0.015140 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | 16728 | -0.015999 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.014609 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | -0.010458 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.032248 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.025302 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | 0.008781 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | -0.008621 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.009650 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.007794 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.016579 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | 0.023450 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.032248 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.025302 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | -0.008781 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | 0.008621 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.032248 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.029831 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | -0.007942 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | 0.009348 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | 0.010809 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.009650 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.007794 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.009964 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.011511 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | -0.007934 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | 0.016182 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | 0.007794 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.009964 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.011511 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | -0.010431 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.036834 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | -0.016182 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | 0.015140 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | 19203 | 0.015999 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.014609 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | 0.010458 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.016579 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | -0.023450 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.032248 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.029831 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | 0.007942 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | -0.009348 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | -0.010809 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.008082 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | 0.007934 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.008082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.007567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9242 %
Double Excitation Contribution : 12.0758 %
||T1||/||T2|| : 2.6983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.198851 |
| 3 2 | 2 1 | 32 | | 0.198851 |
| 4 1 | 1 5 | 25 | | 0.874655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.193093 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.119638 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.071110 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.119638 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.090006 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.071110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.187536
Printed all double excitations greater than 0.069501
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.7352701927 20.0077197116
2 0.7553788635 20.5549044774
3 0.8902730176 24.2255611341
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.489278471122816
@@ 4 2 -111.469169800367553
@@ 4 3 -111.334275646202144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0491 %
Double Excitation Contribution (+/-): 0.2072 % / 0.7437 %
||T1||/||T2|| : 10.2060
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 | 46 | | 0.623642 |
| 2 3 | 2 1 | 47 | | 0.253775 |
| 3 2 | 1 1 | 31 | | 0.623642 |
| 3 2 | 2 1 | 32 | | 0.253775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005114 |
| 3 2 1 1 | 5 1 4 3 | 50 31 | (-) 3290 | -0.003933 |
| 3 2 1 1 | 2 1 5 3 | 62 31 | (-) 3302 | 0.003979 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.004956 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005114 |
| 3 2 1 1 | 1 5 3 4 | 31 50 | (-) 5323 | 0.003933 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.011470 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.008099 |
| 3 2 1 1 | 1 2 3 5 | 31 62 | (-) 6619 | -0.003979 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.011470 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.004956 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.008099 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.003978 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.003956 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.004099 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005433 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.004488 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004038 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004545 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004350 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005317 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005681 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006214 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.009242 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.005643 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004605 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005681 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.009242 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.005643 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004605 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006214 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.004099 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004038 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.003956 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.003978 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005433 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004545 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004350 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.004488 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005317 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004721 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005055 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.003989 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011427 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.017201 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.007955 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007398 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.007416 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.006709 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.007488 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.006908 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005040 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.011829 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009269 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011205 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.005895 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004245 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004269 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005242 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004131 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.003932 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.007282 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007891 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008575 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.011136 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.011829 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011205 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004245 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.015067 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015036 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004649 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.003949 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005265 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004269 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005242 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004131 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.003932 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005281 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005564 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004098 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004214 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.003926 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.005895 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005281 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005564 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004721 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005055 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.003989 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011427 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.017201 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.007955 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007398 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.007416 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.006709 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.007488 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.006908 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005040 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009269 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.007282 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007891 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008575 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.011136 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.015067 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015036 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004649 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.003949 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005265 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.003973 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004007 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004911 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004098 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004214 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.003926 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.003973 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004007 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.003901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1584 %
Double Excitation Contribution (+/-): 0.2408 % / 1.6008 %
||T1||/||T2|| : 7.3008
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 | 46 | | 0.642845 |
| 2 3 | 2 1 | 47 | | 0.231876 |
| 3 2 | 1 1 | 31 | | -0.642845 |
| 3 2 | 2 1 | 32 | | -0.231876 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.055424 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.036582 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.036582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9616 %
Double Excitation Contribution (+/-): 0.1159 % / 0.9225 %
||T1||/||T2|| : 9.7624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.967212 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.020922 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.020922 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.028494 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.034619 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.021100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020380
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.2245486638177852
Iter. 1: Coupled cluster CC3 energy : -112.2337448410346781
Iter. 2: Coupled cluster CC3 energy : -112.2338399894859435
Iter. 3: Coupled cluster CC3 energy : -112.2340263020880826
Iter. 4: Coupled cluster CC3 energy : -112.2340446252273551
Iter. 5: Coupled cluster CC3 energy : -112.2340399573272691
Iter. 6: Coupled cluster CC3 energy : -112.2340405282434830
Iter. 7: Coupled cluster CC3 energy : -112.2340404987732683
Iter. 8: Coupled cluster CC3 energy : -112.2340404858169336
Iter. 9: Coupled cluster CC3 energy : -112.2340404838640922
CC3 energy converged to within 0.10D-07 is -112.234040483864
Final 2-norm of the CC vector function: 1.38833063D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8652180288
Total RSTAR energy: -112.2245486638
Total CC3 energy: -112.2340404839
+--------------------------------------------+
! 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: 27462
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= 0.719454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4806373256 13.0788069330
2 0.5678469271 15.4519009051
3 0.7183754694 19.5479909038
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.753403158248872
@@ 1 2 -111.666193556786766
@@ 1 3 -111.515665014503298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8153 %
Double Excitation Contribution : 5.1847 %
||T1||/||T2|| : 4.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078779 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095794 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049619 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.076842 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.076842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1600 %
Double Excitation Contribution : 3.8400 %
||T1||/||T2|| : 5.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.965795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048182 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120582 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.039767 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.039767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3055 %
Double Excitation Contribution : 5.6945 %
||T1||/||T2|| : 4.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.939780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.070112 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.062621 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.053978 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067606 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.061286 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067606 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.061286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047726
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= 0.718375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480638 13.078814
2 0.567847 15.451905
3 0.718373 19.547933
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.515667144115440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8153 %
Double Excitation Contribution : 5.1847 %
||T1||/||T2|| : 4.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078779 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095794 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049619 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.076842 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.076842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1600 %
Double Excitation Contribution : 3.8400 %
||T1||/||T2|| : 5.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.965795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048182 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120582 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.039767 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.039767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3055 %
Double Excitation Contribution : 5.6945 %
||T1||/||T2|| : 4.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.939780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.070112 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.062621 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.053978 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.067606 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.061286 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067606 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.061286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047726
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= 0.567847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480777 13.082598
2 0.567939 15.454404
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.666101564434072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8625 %
Double Excitation Contribution : 5.1375 %
||T1||/||T2|| : 4.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078085 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095332 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049429 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.076433 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.076433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1812 %
Double Excitation Contribution : 3.8188 %
||T1||/||T2|| : 5.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.965878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.048036 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120260 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.039551 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.039551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039083
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480854 13.084694
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.753186818260446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8870 %
Double Excitation Contribution : 5.1130 %
||T1||/||T2|| : 4.3079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077726 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.095092 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049337 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.076215 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.076215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045224
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.682085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4530940613 12.3293165843
2 0.5027489802 13.6804956615
3 0.6821881109 18.5632827878
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.780946422601602
@@ 1 2 -111.731291503660856
@@ 1 3 -111.551852373013332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8639 %
Double Excitation Contribution (+/-): 0.2064 % / 0.9297 %
||T1||/||T2|| : 9.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.938210 |
| 1 1 | 2 5 | 110 | | -0.295616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037611 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022587 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.035622 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.035622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1856 %
Double Excitation Contribution (+/-): 0.1139 % / 0.7005 %
||T1||/||T2|| : 11.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.287802 |
| 1 1 | 2 5 | 110 | | 0.944488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044269 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.020131 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.020976 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.020976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4463 %
Double Excitation Contribution (+/-): 0.5027 % / 1.0510 %
||T1||/||T2|| : 7.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.888902 |
| 2 2 | 1 1 | 136 | | -0.248114 |
| 3 3 | 1 1 | 151 | | -0.248114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.025024 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.024936 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.026963 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.029608 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.028433 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.026963 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.029608 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.028433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024930
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= 0.682188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453094 12.329317
2 0.502749 13.680497
3 0.682188 18.563291
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 -111.551852070748325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8639 %
Double Excitation Contribution (+/-): 0.2064 % / 0.9297 %
||T1||/||T2|| : 9.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.938210 |
| 1 1 | 2 5 | 110 | | -0.295616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037611 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022587 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.035622 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.035622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1856 %
Double Excitation Contribution (+/-): 0.1139 % / 0.7005 %
||T1||/||T2|| : 11.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.287803 |
| 1 1 | 2 5 | 110 | | 0.944488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044269 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.020131 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.020976 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.020976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4463 %
Double Excitation Contribution (+/-): 0.5027 % / 1.0510 %
||T1||/||T2|| : 7.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.888902 |
| 2 2 | 1 1 | 136 | | -0.248114 |
| 3 3 | 1 1 | 151 | | -0.248114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.025024 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.024936 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.026963 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.029608 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.028433 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.026963 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.029608 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.028433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024930
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= 0.502749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453230 12.333007
2 0.502791 13.681627
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.731249932473730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8737 %
Double Excitation Contribution (+/-): 0.2046 % / 0.9217 %
||T1||/||T2|| : 9.3694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.938234 |
| 1 1 | 2 5 | 110 | | -0.295710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037374 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022528 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.035429 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.035429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1919 %
Double Excitation Contribution (+/-): 0.1129 % / 0.6952 %
||T1||/||T2|| : 11.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.288576 |
| 1 1 | 2 5 | 110 | | 0.944289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044014 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.020095 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | -0.020872 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | -0.020872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017979
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453266 12.333985
Converged root to diff. -0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.780774854689426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8759 %
Double Excitation Contribution (+/-): 0.2042 % / 0.9199 %
||T1||/||T2|| : 9.3787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.938253 |
| 1 1 | 2 5 | 110 | | -0.295685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037325 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.022517 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.035387 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.035387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021205
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.683071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4405485840 11.9879367817
2 0.6155101583 16.7488834034
3 0.6819584613 18.5570337056
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.793491899888167
@@ 2 2 -111.618530325537023
@@ 2 3 -111.552082022566239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4067 %
Double Excitation Contribution : 5.5933 %
||T1||/||T2|| : 4.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.960437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089704 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118138 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.056351 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051565 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.058601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8725 %
Double Excitation Contribution : 4.1275 %
||T1||/||T2|| : 4.8195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.955345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.044113 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067357 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047740 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050394 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072759 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9525 %
Double Excitation Contribution : 6.0475 %
||T1||/||T2|| : 3.9415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.917863 |
| 2 1 | 2 4 | 47 | | 0.221282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.058546 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.090195 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.061616 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071215 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049183
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= 0.681958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440549 11.987956
2 0.615511 16.748910
3 0.681957 18.557002
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.552083171876887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4067 %
Double Excitation Contribution : 5.5933 %
||T1||/||T2|| : 4.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.960437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089704 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118138 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.056351 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051565 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.058601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8725 %
Double Excitation Contribution : 4.1275 %
||T1||/||T2|| : 4.8195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.955344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.044113 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067357 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047740 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050394 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072759 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9525 %
Double Excitation Contribution : 6.0475 %
||T1||/||T2|| : 3.9415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.917863 |
| 2 1 | 2 4 | 47 | | 0.221281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.058546 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.090195 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.061616 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071215 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049183
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= 0.615511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440604 11.989456
2 0.615582 16.750846
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 -111.618458195349362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4242 %
Double Excitation Contribution : 5.5758 %
||T1||/||T2|| : 4.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.960527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089416 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117949 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.056219 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051514 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.058472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8857 %
Double Excitation Contribution : 4.1143 %
||T1||/||T2|| : 4.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.955408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043894 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067178 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047606 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050339 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.072647 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040568
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440742 11.993211
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440742 11.993209
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.793298145148654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4666 %
Double Excitation Contribution : 5.5334 %
||T1||/||T2|| : 4.1318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.960751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088721 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117511 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.055904 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051387 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | -0.058169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047046
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.652016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716346759 10.1126939516
2 0.5665672398 15.4170788438
3 0.6514077709 17.7257071314
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.862405807968059
@@ 2 2 -111.667473244034454
@@ 2 3 -111.582632712959480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1180 % / 0.7180 %
||T1||/||T2|| : 10.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.915856 |
| 2 1 | 2 5 | 62 | | 0.335109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025663 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036235 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025462 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8475 %
Double Excitation Contribution (+/-): 0.1775 % / 0.9751 %
||T1||/||T2|| : 9.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.359800 |
| 2 1 | 2 5 | 62 | | 0.902893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036659 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034160 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022784 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.023086 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.027855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2542 %
Double Excitation Contribution (+/-): 0.4228 % / 1.3230 %
||T1||/||T2|| : 7.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.891196 |
| 2 1 | 2 4 | 47 | | 0.358301 |
| 2 1 | 3 4 | 48 | | -0.211878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029522 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027074 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034091 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026426
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= 0.651408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371635 10.112696
2 0.566567 15.417079
3 0.651406 17.725663
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.582634331056312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1180 % / 0.7180 %
||T1||/||T2|| : 10.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.915856 |
| 2 1 | 2 5 | 62 | | 0.335108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025663 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036235 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025462 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8475 %
Double Excitation Contribution (+/-): 0.1775 % / 0.9751 %
||T1||/||T2|| : 9.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.359799 |
| 2 1 | 2 5 | 62 | | 0.902893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036659 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034160 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022784 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.023086 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.027855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2542 %
Double Excitation Contribution (+/-): 0.4228 % / 1.3230 %
||T1||/||T2|| : 7.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.891196 |
| 2 1 | 2 4 | 47 | | 0.358301 |
| 2 1 | 3 4 | 48 | | -0.211878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029522 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027074 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034091 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026426
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= 0.566567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371692 10.114250
2 0.566634 15.418893
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.667406590171424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1663 %
Double Excitation Contribution (+/-): 0.1177 % / 0.7161 %
||T1||/||T2|| : 10.9060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.915881 |
| 2 1 | 2 5 | 62 | | 0.335090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025588 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036176 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025411 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8512 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9719 %
||T1||/||T2|| : 9.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.359689 |
| 2 1 | 2 5 | 62 | | 0.902958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036569 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034112 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022762 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | 0.023044 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.027783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371817 10.117645
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371817 10.117645
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.862223867699683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1720 %
Double Excitation Contribution (+/-): 0.1170 % / 0.7109 %
||T1||/||T2|| : 10.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.915942 |
| 2 1 | 2 5 | 62 | | 0.335042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025383 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036023 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025279 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.020095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018199
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.683071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4405485840 11.9879367817
2 0.6155101583 16.7488834034
3 0.6819584613 18.5570337056
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.793491899888153
@@ 3 2 -111.618530325537037
@@ 3 3 -111.552082022566225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4067 %
Double Excitation Contribution : 5.5933 %
||T1||/||T2|| : 4.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.960437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089704 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118138 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.058601 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051565 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.056351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8725 %
Double Excitation Contribution : 4.1275 %
||T1||/||T2|| : 4.8195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.955345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.044113 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067357 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047740 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050394 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052109 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9525 %
Double Excitation Contribution : 6.0475 %
||T1||/||T2|| : 3.9415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.917863 |
| 3 1 | 2 4 | 47 | | 0.221282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.058546 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071215 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057250 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.090195 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.061616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049183
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= 0.681958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440549 11.987956
2 0.615511 16.748910
3 0.681957 18.557002
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.552083171876873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4067 %
Double Excitation Contribution : 5.5933 %
||T1||/||T2|| : 4.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.960437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089704 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118138 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.058601 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051565 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.056351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8725 %
Double Excitation Contribution : 4.1275 %
||T1||/||T2|| : 4.8195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.955344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.044113 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067357 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047740 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050394 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052109 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9525 %
Double Excitation Contribution : 6.0475 %
||T1||/||T2|| : 3.9415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.917863 |
| 3 1 | 2 4 | 47 | | 0.221281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.058546 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071215 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057250 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.090195 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.061616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049183
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= 0.615511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440604 11.989456
2 0.615582 16.750846
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 -111.618458195349376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4242 %
Double Excitation Contribution : 5.5758 %
||T1||/||T2|| : 4.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.960527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089416 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117949 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.058472 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051514 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.056219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8857 %
Double Excitation Contribution : 4.1143 %
||T1||/||T2|| : 4.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.955408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.043894 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.067178 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.047606 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050339 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052016 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.072647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040568
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440742 11.993211
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440742 11.993209
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.793298145148640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4666 %
Double Excitation Contribution : 5.5334 %
||T1||/||T2|| : 4.1318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.960751 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088721 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117511 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | -0.058169 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.051387 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | -0.055904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047046
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.652016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716346759 10.1126939516
2 0.5665672398 15.4170788438
3 0.6514077709 17.7257071314
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.862405807968059
@@ 3 2 -111.667473244034454
@@ 3 3 -111.582632712959466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1180 % / 0.7180 %
||T1||/||T2|| : 10.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.915856 |
| 3 1 | 2 5 | 62 | | 0.335109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025663 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036235 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020241 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8475 %
Double Excitation Contribution (+/-): 0.1775 % / 0.9751 %
||T1||/||T2|| : 9.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.359800 |
| 3 1 | 2 5 | 62 | | 0.902893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.027855 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036659 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034160 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022784 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.023086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2542 %
Double Excitation Contribution (+/-): 0.4228 % / 1.3230 %
||T1||/||T2|| : 7.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.891196 |
| 3 1 | 2 4 | 47 | | 0.358301 |
| 3 1 | 3 4 | 48 | | -0.211878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029522 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034091 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027487 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026426
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= 0.651408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371635 10.112696
2 0.566567 15.417079
3 0.651406 17.725663
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.582634331056298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1180 % / 0.7180 %
||T1||/||T2|| : 10.8910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.915856 |
| 3 1 | 2 5 | 62 | | 0.335108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025663 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036235 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020241 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8475 %
Double Excitation Contribution (+/-): 0.1775 % / 0.9751 %
||T1||/||T2|| : 9.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.359799 |
| 3 1 | 2 5 | 62 | | 0.902893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.027855 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036659 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034160 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022784 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.023086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2542 %
Double Excitation Contribution (+/-): 0.4228 % / 1.3230 %
||T1||/||T2|| : 7.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.891196 |
| 3 1 | 2 4 | 47 | | 0.358301 |
| 3 1 | 3 4 | 48 | | -0.211878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.029522 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034091 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027487 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026426
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= 0.566567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371692 10.114250
2 0.566634 15.418893
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.667406590171424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1663 %
Double Excitation Contribution (+/-): 0.1177 % / 0.7161 %
||T1||/||T2|| : 10.9060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.915881 |
| 3 1 | 2 5 | 62 | | 0.335090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025588 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036176 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020197 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8512 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9719 %
||T1||/||T2|| : 9.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.359689 |
| 3 1 | 2 5 | 62 | | 0.902958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.027783 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036569 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034112 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022762 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | 0.023044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371817 10.117645
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371817 10.117645
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.862223867699669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1720 %
Double Excitation Contribution (+/-): 0.1170 % / 0.7109 %
||T1||/||T2|| : 10.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.915942 |
| 3 1 | 2 5 | 62 | | 0.335042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025383 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036023 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.020095 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018199
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.905156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7561426011 20.5756868366
2 0.7594358253 20.6653000238
3 0.8916752126 24.2637168004
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.477897882745097
@@ 4 2 -111.474604658610644
@@ 4 3 -111.342365271269571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0063 %
Double Excitation Contribution : 8.9937 %
||T1||/||T2|| : 3.1810
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 | 46 | | 0.626138 |
| 2 3 | 2 1 | 47 | | 0.207312 |
| 3 2 | 1 1 | 31 | | 0.626138 |
| 3 2 | 2 1 | 32 | | 0.207312 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.149880 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.091570 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.091570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.190794
Printed all double excitations greater than 0.059979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5636 %
Double Excitation Contribution : 4.4364 %
||T1||/||T2|| : 4.6412
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 | 46 | | -0.638159 |
| 2 3 | 2 1 | 47 | | -0.219496 |
| 3 2 | 1 1 | 31 | | 0.638159 |
| 3 2 | 2 1 | 32 | | 0.219496 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.045371 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.045371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5156 %
Double Excitation Contribution : 25.4844 %
||T1||/||T2|| : 1.7100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.815964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.339012 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.185366 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.110543 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.185366 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.103694 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.110543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.172645
Printed all double excitations greater than 0.100964
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= 0.891675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756167 20.576351
2 0.759444 20.665511
3 0.891755 24.265884
Converged root to diff. -0.000080 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.342285620465020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0235 %
Double Excitation Contribution : 8.9765 %
||T1||/||T2|| : 3.1844
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 | 46 | | 0.626211 |
| 2 3 | 2 1 | 47 | | 0.207312 |
| 3 2 | 1 1 | 31 | | 0.626211 |
| 3 2 | 2 1 | 32 | | 0.207312 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.149603 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.091458 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.091458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5671 %
Double Excitation Contribution : 4.4329 %
||T1||/||T2|| : 4.6431
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 | 46 | | -0.638177 |
| 2 3 | 2 1 | 47 | | -0.219492 |
| 3 2 | 1 1 | 31 | | 0.638177 |
| 3 2 | 2 1 | 32 | | 0.219492 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.045340 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.045340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5953 %
Double Excitation Contribution : 25.4047 %
||T1||/||T2|| : 1.7136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.816489 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.338215 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.185101 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.110385 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.185101 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.103661 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.110385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.172737
Printed all double excitations greater than 0.100806
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= 0.759444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756391 20.582437
2 0.759513 20.667399
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.474527511226157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1865 %
Double Excitation Contribution : 8.8135 %
||T1||/||T2|| : 3.2166
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 | 46 | | 0.626819 |
| 2 3 | 2 1 | 47 | | 0.207519 |
| 3 2 | 1 1 | 31 | | 0.626819 |
| 3 2 | 2 1 | 32 | | 0.207519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.147046 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.090383 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.090383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.190983
Printed all double excitations greater than 0.059375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6064 %
Double Excitation Contribution : 4.3936 %
||T1||/||T2|| : 4.6648
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 | 46 | | -0.638314 |
| 2 3 | 2 1 | 47 | | -0.219547 |
| 3 2 | 1 1 | 31 | | 0.638314 |
| 3 2 | 2 1 | 32 | | 0.219547 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.044888 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.044888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041922
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756394 20.582528
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.477646474409894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1865 %
Double Excitation Contribution : 8.8135 %
||T1||/||T2|| : 3.2166
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 | 46 | | 0.626819 |
| 2 3 | 2 1 | 47 | | 0.207519 |
| 3 2 | 1 1 | 31 | | 0.626819 |
| 3 2 | 2 1 | 32 | | 0.207519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.147046 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.090383 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.090383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.190983
Printed all double excitations greater than 0.059375
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.890273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7343341487 19.9822486595
2 0.7506767085 20.4269523337
3 0.8886547527 24.1815259069
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.499706335137418
@@ 4 2 -111.483363775319944
@@ 4 3 -111.345385731119563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8206 %
Double Excitation Contribution (+/-): 0.2625 % / 0.9169 %
||T1||/||T2|| : 9.1538
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 | 46 | | 0.624777 |
| 2 3 | 2 1 | 47 | | 0.249999 |
| 3 2 | 1 1 | 31 | | 0.624777 |
| 3 2 | 2 1 | 32 | | 0.249999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005844 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.005199 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005844 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.013289 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.009457 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.013289 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.005199 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.009457 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004467 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004358 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005064 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005870 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005027 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004372 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004906 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004638 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005543 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006224 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006533 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010352 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006168 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004982 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006224 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010352 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006168 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004982 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006533 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005064 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004372 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004358 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004467 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005870 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004906 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004638 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005027 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005543 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005168 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005392 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004758 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.014288 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.021139 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004406 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008883 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008130 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008230 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007381 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008341 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007577 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005195 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014390 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010489 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012531 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006421 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004651 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004918 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005990 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004490 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009149 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009551 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010186 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012973 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014390 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012531 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004651 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018062 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016584 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004871 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005390 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004918 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005990 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004490 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005928 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005929 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004610 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004706 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006421 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005928 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005929 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005168 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005392 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004758 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.014288 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.021139 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004406 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008883 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008130 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008230 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007381 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008341 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007577 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005195 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010489 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009149 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009551 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010186 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012973 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018062 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016584 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004871 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005390 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004540 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004387 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005261 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004610 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004706 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004540 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004387 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.004344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2104 %
Double Excitation Contribution (+/-): 0.3099 % / 2.4797 %
||T1||/||T2|| : 5.9032
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 | 46 | | 0.640279 |
| 2 3 | 2 1 | 47 | | 0.228948 |
| 3 2 | 1 1 | 31 | | -0.640279 |
| 3 2 | 2 1 | 32 | | -0.228948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.081525 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.048776 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.048776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7085 %
Double Excitation Contribution (+/-): 0.1407 % / 1.1507 %
||T1||/||T2|| : 8.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.960721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.027262 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.027262 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.023295 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.023295 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.031715 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.036450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022729
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= 0.888655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734332 19.982196
2 0.750675 20.426919
3 0.888655 24.181527
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.345385686427065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8206 %
Double Excitation Contribution (+/-): 0.2625 % / 0.9169 %
||T1||/||T2|| : 9.1538
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 | 46 | | 0.624777 |
| 2 3 | 2 1 | 47 | | 0.249999 |
| 3 2 | 1 1 | 31 | | 0.624777 |
| 3 2 | 2 1 | 32 | | 0.249999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005844 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.005199 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005844 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.013289 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.009457 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.013289 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.005199 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.009457 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004467 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004358 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005064 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005870 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005027 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004372 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004906 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004638 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005543 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006224 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006533 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010352 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006168 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004982 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006224 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010352 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006168 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004982 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006533 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005064 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004372 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004358 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004467 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005870 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004906 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004638 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005027 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005543 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005168 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005392 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004758 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.014288 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.021139 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004406 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008883 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008130 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008230 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007381 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008341 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007577 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005195 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014390 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010489 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012531 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006421 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004651 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004918 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005990 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004490 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009149 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009551 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010186 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012973 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014390 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012531 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004651 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.018062 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016584 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004871 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005390 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004918 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005990 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004490 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005928 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005929 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004610 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004706 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006421 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005928 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005929 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005168 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005392 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004758 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.014288 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.021139 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004406 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008883 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008130 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008230 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007381 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008341 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007577 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005195 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010489 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009149 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009551 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010186 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012973 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.018062 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016584 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004871 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005390 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004540 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004387 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005261 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004610 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004706 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004540 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004387 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.004344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2104 %
Double Excitation Contribution (+/-): 0.3099 % / 2.4797 %
||T1||/||T2|| : 5.9032
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 | 46 | | 0.640279 |
| 2 3 | 2 1 | 47 | | 0.228948 |
| 3 2 | 1 1 | 31 | | -0.640279 |
| 3 2 | 2 1 | 32 | | -0.228948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.081525 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.048776 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.048776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7085 %
Double Excitation Contribution (+/-): 0.1407 % / 1.1507 %
||T1||/||T2|| : 8.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.960721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.027262 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.027262 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.023295 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.023295 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.031715 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.036450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022729
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= 0.750675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734367 19.983151
2 0.750933 20.433940
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= 0.750933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734368 19.983159
2 0.750934 20.433945
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.483106815724497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8313 %
Double Excitation Contribution (+/-): 0.2598 % / 0.9089 %
||T1||/||T2|| : 9.1959
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 | 46 | | 0.624827 |
| 2 3 | 2 1 | 47 | | 0.250009 |
| 3 2 | 1 1 | 31 | | 0.624827 |
| 3 2 | 2 1 | 32 | | 0.250009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005820 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.005191 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005820 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.013203 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.009397 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.013203 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.005191 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.009397 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004453 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004345 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005015 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005854 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005006 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004355 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004893 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004629 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005538 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006209 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006526 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010309 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006151 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004972 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006209 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010309 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006151 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004972 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006526 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005015 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004355 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004345 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004453 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005854 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004893 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004629 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005006 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005538 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005157 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005384 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004719 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.014121 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.020927 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004383 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008845 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008099 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008197 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007358 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008311 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007557 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005193 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014262 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010445 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012483 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006407 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004642 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004888 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005953 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004476 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009039 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009457 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010114 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012895 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014262 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012483 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004642 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.017921 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016528 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004866 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005389 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004888 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005953 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004476 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005897 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005915 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004590 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004684 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006407 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005897 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005915 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005157 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005384 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004719 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.014121 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.020927 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004383 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008845 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008099 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008197 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007358 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008311 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007557 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005193 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010445 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009039 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009457 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010114 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012895 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.017921 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016528 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004866 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005389 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004512 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004373 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005249 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004590 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004684 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004512 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004373 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.004324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2677 %
Double Excitation Contribution (+/-): 0.3064 % / 2.4259 %
||T1||/||T2|| : 5.9665
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 | 46 | | 0.640468 |
| 2 3 | 2 1 | 47 | | 0.229052 |
| 3 2 | 1 1 | 31 | | -0.640468 |
| 3 2 | 2 1 | 32 | | -0.229052 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.079933 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.048140 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.048140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033059
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.734368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.734372 19.983287
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.499668184892982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8323 %
Double Excitation Contribution (+/-): 0.2595 % / 0.9081 %
||T1||/||T2|| : 9.2001
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 | 46 | | 0.624829 |
| 2 3 | 2 1 | 47 | | 0.250018 |
| 3 2 | 1 1 | 31 | | 0.624829 |
| 3 2 | 2 1 | 32 | | 0.250018 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005817 |
| 3 2 1 1 | 3 1 5 3 | 63 31 | (-) 3303 | -0.005191 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005817 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.013194 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.009392 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.013194 |
| 3 2 1 1 | 1 3 3 5 | 31 63 | (-) 6727 | 0.005191 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.009392 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | 0.004450 |
| 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | 0.004343 |
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005012 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005853 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.005005 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.004355 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004893 |
| 4 2 2 1 | 4 3 1 5 | 79 63 | (-) 6775 | 0.004628 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005537 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006207 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006525 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010306 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006149 |
| 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004971 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006207 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010306 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006149 |
| 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004971 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006525 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005012 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.004355 |
| 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | -0.004343 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | 0.004450 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005853 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004893 |
| 3 1 1 2 | 3 10 5 1 | 63 85 | (-) 9135 | 0.004628 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.005005 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005537 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.005153 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005382 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004717 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.014111 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.020914 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004381 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.008842 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.008097 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008194 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.007355 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.008309 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007555 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.005193 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014248 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010436 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012477 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006404 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004640 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004886 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005951 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004476 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009030 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009447 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010105 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.012885 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014248 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012477 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004640 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.017906 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016522 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.004866 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.005389 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004886 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005951 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004476 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005897 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005914 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (+) 19528 | -0.004588 |
| 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004682 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006404 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005897 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005914 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.005153 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005382 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004717 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.014111 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.020914 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004381 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.008842 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.008097 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008194 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.007355 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.008309 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007555 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.005193 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010436 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009030 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009447 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010105 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.012885 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.017906 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016522 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.004866 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.005389 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004511 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.004371 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005248 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (+) 17053 | -0.004588 |
| 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004682 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004511 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.004371 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.004322
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.8652180288
Total MP2 energy: -112.2123315112
Total CC2 energy: -112.2139297500
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4848652 | 13.19385 | 106415.617 | 96.97 |
| ^1A1 | 2 | 0.5750314 | 15.64740 | 126204.807 | 98.01 |
| ^1A1 | 3 | 0.7137792 | 19.42292 | 156656.434 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4555556 | 12.39630 | 99982.891 | 99.30 |
| ^3A1 | 2 | 0.5037420 | 13.70752 | 110558.581 | 99.52 |
| ^3A1 | 3 | 0.6796999 | 18.49558 | 149176.889 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4464609 | 12.14882 | 97986.830 | 96.83 |
| ^1B1 | 2 | 0.6190079 | 16.84406 | 135856.522 | 97.68 |
| ^1B1 | 3 | 0.6789544 | 18.47529 | 149013.258 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3730556 | 10.15136 | 81876.242 | 99.50 |
| ^3B1 | 2 | 0.5705492 | 15.52543 | 125221.072 | 99.36 |
| ^3B1 | 3 | 0.6494456 | 17.67231 | 142536.825 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4464609 | 12.14882 | 97986.830 | 96.83 |
| ^1B2 | 2 | 0.6190079 | 16.84406 | 135856.522 | 97.68 |
| ^1B2 | 3 | 0.6789544 | 18.47529 | 149013.258 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3730556 | 10.15136 | 81876.242 | 99.50 |
| ^3B2 | 2 | 0.5705492 | 15.52543 | 125221.072 | 99.36 |
| ^3B2 | 3 | 0.6494456 | 17.67231 | 142536.825 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7645938 | 20.80566 | 167808.946 | 97.21 |
| ^1A2 | 2 | 0.7684133 | 20.90959 | 168647.222 | 96.86 |
| ^1A2 | 3 | 0.9231422 | 25.11998 | 202606.298 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7384503 | 20.09426 | 162071.111 | 99.19 |
| ^3A2 | 2 | 0.7642968 | 20.79757 | 167743.766 | 98.98 |
| ^3A2 | 3 | 0.8961399 | 24.38521 | 196679.964 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.7290645172
2 ^1A1 -111.6388983330
3 ^1A1 -111.5001505085
1 ^3A1 -111.7583741762
2 ^3A1 -111.7101877834
3 ^3A1 -111.5342298253
1 ^1B1 -111.7674688959
2 ^1B1 -111.5949218817
3 ^1B1 -111.5349753841
1 ^3B1 -111.8408741391
2 ^3B1 -111.6433805607
3 ^3B1 -111.5644841835
1 ^1B2 -111.7674688959
2 ^1B2 -111.5949218817
3 ^1B2 -111.5349753841
1 ^3B2 -111.8408741391
2 ^3B2 -111.6433805607
3 ^3B2 -111.5644841835
1 ^1A2 -111.4493359246
2 ^1A2 -111.4455164609
3 ^1A2 -111.2907875221
1 ^3A2 -111.4754794282
2 ^3A2 -111.4496329105
3 ^3A2 -111.3177898890
Total SCF energy: -111.8652180288
Total RSTAR energy: -112.2139297500
Total CCSD energy: -112.2245486638
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4828077 | 13.13787 | 105964.036 | 95.73 |
| ^1A1 | 2 | 0.5698948 | 15.50763 | 125077.448 | 96.62 |
| ^1A1 | 3 | 0.7194538 | 19.57733 | 157901.849 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4546910 | 12.37277 | 99793.134 | 99.05 |
| ^3A1 | 2 | 0.5031238 | 13.69069 | 110422.907 | 99.31 |
| ^3A1 | 3 | 0.6820845 | 18.56046 | 149700.246 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4422994 | 12.03558 | 97073.490 | 95.23 |
| ^1B1 | 2 | 0.6170406 | 16.79053 | 135424.764 | 96.55 |
| ^1B1 | 3 | 0.6830706 | 18.58730 | 149916.662 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3722728 | 10.13006 | 81704.444 | 99.28 |
| ^3B1 | 2 | 0.5676722 | 15.44715 | 124589.656 | 99.03 |
| ^3B1 | 3 | 0.6520159 | 17.74225 | 143100.942 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4422994 | 12.03558 | 97073.490 | 95.23 |
| ^1B2 | 2 | 0.6170406 | 16.79053 | 135424.764 | 96.55 |
| ^1B2 | 3 | 0.6830706 | 18.58730 | 149916.662 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3722728 | 10.13006 | 81704.444 | 99.28 |
| ^3B2 | 2 | 0.5676722 | 15.44715 | 124589.656 | 99.03 |
| ^3B2 | 3 | 0.6520159 | 17.74225 | 143100.942 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7605611 | 20.69592 | 166923.858 | 93.91 |
| ^1A2 | 2 | 0.7615148 | 20.72187 | 167133.187 | 96.42 |
| ^1A2 | 3 | 0.9051563 | 24.63055 | 198658.833 | 87.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7352702 | 20.00772 | 161373.153 | 99.05 |
| ^3A2 | 2 | 0.7553789 | 20.55490 | 165786.496 | 98.16 |
| ^3A2 | 3 | 0.8902730 | 24.22556 | 195392.341 | 98.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.7417409880
2 ^1A1 -111.6546538733
3 ^1A1 -111.5050948968
1 ^3A1 -111.7698576851
2 ^3A1 -111.7214248774
3 ^3A1 -111.5424641497
1 ^1B1 -111.7822492953
2 ^1B1 -111.6075080319
3 ^1B1 -111.5414780860
1 ^3B1 -111.8522758212
2 ^3B1 -111.6568764185
3 ^3B1 -111.5725327906
1 ^1B2 -111.7822492953
2 ^1B2 -111.6075080319
3 ^1B2 -111.5414780860
1 ^3B2 -111.8522758212
2 ^3B2 -111.6568764185
3 ^3B2 -111.5725327906
1 ^1A2 -111.4639875995
2 ^1A2 -111.4630338234
3 ^1A2 -111.3193924119
1 ^3A2 -111.4892784711
2 ^3A2 -111.4691698004
3 ^3A2 -111.3342756462
Total SCF energy: -111.8652180288
Total RSTAR energy: -112.2245486638
Total CC3 energy: -112.2340404839
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4808537 | 13.08469 | 105535.180 | 94.89 |
| ^1A1 | 2 | 0.5679389 | 15.45440 | 124648.184 | 96.18 |
| ^1A1 | 3 | 0.7183733 | 19.54793 | 157664.722 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4532656 | 12.33399 | 99480.306 | 98.88 |
| ^3A1 | 2 | 0.5027906 | 13.68163 | 110349.770 | 99.19 |
| ^3A1 | 3 | 0.6821884 | 18.56329 | 149723.049 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4407423 | 11.99321 | 96731.761 | 94.47 |
| ^1B1 | 2 | 0.6155823 | 16.75085 | 135104.695 | 95.89 |
| ^1B1 | 3 | 0.6819573 | 18.55700 | 149672.328 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3718166 | 10.11764 | 81604.314 | 99.17 |
| ^3B1 | 2 | 0.5666339 | 15.41889 | 124361.764 | 98.85 |
| ^3B1 | 3 | 0.6514062 | 17.72566 | 142967.124 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4407423 | 11.99321 | 96731.761 | 94.47 |
| ^1B2 | 2 | 0.6155823 | 16.75085 | 135104.695 | 95.89 |
| ^1B2 | 3 | 0.6819573 | 18.55700 | 149672.328 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3718166 | 10.11764 | 81604.314 | 99.17 |
| ^3B2 | 2 | 0.5666339 | 15.41889 | 124361.764 | 98.85 |
| ^3B2 | 3 | 0.6514062 | 17.72566 | 142967.124 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7563940 | 20.58253 | 166009.295 | 91.19 |
| ^1A2 | 2 | 0.7595130 | 20.66740 | 166693.828 | 95.61 |
| ^1A2 | 3 | 0.8917549 | 24.26588 | 195717.568 | 74.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7343723 | 19.98329 | 161176.088 | 98.83 |
| ^3A2 | 2 | 0.7509337 | 20.43394 | 164810.888 | 97.27 |
| ^3A2 | 3 | 0.8886548 | 24.18153 | 195037.182 | 98.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.7531868183
2 ^1A1 -111.6661015644
3 ^1A1 -111.5156671441
1 ^3A1 -111.7807748547
2 ^3A1 -111.7312499325
3 ^3A1 -111.5518520707
1 ^1B1 -111.7932981451
2 ^1B1 -111.6184581953
3 ^1B1 -111.5520831719
1 ^3B1 -111.8622238677
2 ^3B1 -111.6674065902
3 ^3B1 -111.5826343311
1 ^1B2 -111.7932981451
2 ^1B2 -111.6184581953
3 ^1B2 -111.5520831719
1 ^3B2 -111.8622238677
2 ^3B2 -111.6674065902
3 ^3B2 -111.5826343311
1 ^1A2 -111.4776464744
2 ^1A2 -111.4745275112
3 ^1A2 -111.3422856205
1 ^3A2 -111.4996681849
2 ^3A2 -111.4831068157
3 ^3A2 -111.3453856864
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 18789.636 1888.864
Date and time (Linux) : Wed Oct 9 15:12:51 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 13 minutes 11 seconds
Total wall time used in DALTON: 31 minutes 29 seconds
Date and time (Linux) : Wed Oct 9 15:12:51 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink