loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

9033 lines
398 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

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

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:26:29 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.03081462 Isotope 1
1 : 0.00000000 0.00000000 -1.06918538 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0691853845
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.331920 0.000000 1.000000 0.000000
IC 0.331920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1522593.97 MHz ( 50.788268 cm-1)
@ Nuclear repulsion energy : 15.454545454545 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -0.54533692 -1.38610810 -4.62355896
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.26 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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: 9 3 3 1
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
-104.885852 -10.739235 -8.078860 -2.668779 -0.611929
-0.237299 -0.222224 -0.025673 -0.006296
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:26:29 2020
Host name : nazare094.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 18
@ 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -458.184175751 2.98D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.996257
@ MULPOP H 0.45; Cl -0.45;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.596834346 6.81D-01 -4.13D-01 5 2 2 0
Virial theorem: -V/T = 1.986540
@ MULPOP H -0.00; Cl 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.619462570 1.52D-01 -2.26D-02 5 2 2 0
Virial theorem: -V/T = 1.989046
@ MULPOP H -0.02; Cl 0.02;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -458.621676896 3.20D-02 -2.21D-03 5 2 2 0
Virial theorem: -V/T = 1.988732
@ MULPOP H -0.01; Cl 0.01;
-----------------------------------------------------------------------------
@ 5 -458.621813171 5.65D-03 -1.36D-04 5 2 2 0
Virial theorem: -V/T = 1.988733
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 6 -458.621818353 1.20D-03 -5.18D-06 5 2 2 0
Virial theorem: -V/T = 1.988732
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 7 -458.621818567 2.13D-04 -2.14D-07 5 2 2 0
Virial theorem: -V/T = 1.988733
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 8 -458.621818572 4.34D-05 -5.24D-09 5 2 2 0
Virial theorem: -V/T = 1.988732
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 9 -458.621818573 2.82D-06 -1.78D-10 5 2 2 0
Virial theorem: -V/T = 1.988732
@ MULPOP H 0.00; Cl -0.00;
-----------------------------------------------------------------------------
@ 10 -458.621818573 3.53D-07 -6.82D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -458.621818572550 3.53D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.81241326 -10.62681612 -8.12561444 -1.32793308 -0.71349199
0.14598910 0.32477320 0.45593110 0.64435793 0.69186159
1.10584350 1.49791093 1.56667517 1.98306992 2.19944981
2.36110403 2.83854377 3.55117851 3.86063215 4.30976032
4.39229511 4.50489129 5.94696813 8.81711581 12.37978787
2 B1 -8.06159653 -0.50049376 0.41782424 0.60617428 1.27438892
1.71221352 2.09286999 2.39215630 2.92661689 4.12768282
4.35939022 6.10624818
3 B2 -8.06159653 -0.50049376 0.41782424 0.60617428 1.27438892
1.71221352 2.09286999 2.39215630 2.92661689 4.12768282
4.35939022 6.10624818
4 A2 0.64435793 2.19944981 2.36110403 4.30976032
E(LUMO) : 0.14598910 au (symmetry 1)
- E(HOMO) : -0.50049376 au (symmetry 3)
------------------------------------------
gap : 0.64648285 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.119 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.621818572550
@ Nuclear repulsion: 15.454545454545
@ Electronic energy: -474.076364027096
@ Final gradient norm: 0.000000353007
Date and time (Linux) : Thu Jan 16 08:26:29 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0002 -0.0966 -0.1871 1.3299 0.9430 0.1273 0.4352
2 H :s -0.0003 0.0230 0.0554 -0.5942 -0.2721 -0.9661 2.1041
3 H :s -0.0000 0.0384 0.0769 -0.5370 -0.4310 -4.5174 1.5884
4 H :pz -0.0000 -0.0158 -0.0280 0.0873 0.0689 0.0707 0.0332
5 H :pz -0.0001 -0.0109 -0.0166 0.0168 0.0169 -0.3255 -0.0006
6 H :dxx 0.0000 0.0014 0.0027 -0.0154 -0.0174 -0.0338 -0.0469
7 H :dyy 0.0000 0.0014 0.0027 -0.0154 -0.0174 -0.0338 -0.0469
8 H :dzz -0.0000 -0.0041 -0.0065 0.0135 0.0101 -0.0169 -0.0560
9 Cl :s 1.0000 0.0020 0.0014 -0.0007 -0.0005 0.0040 -0.0202
10 Cl :s -0.0000 -0.9871 0.0406 -0.0200 -0.0092 0.0688 -0.1381
11 Cl :s -0.0008 0.0160 0.0051 0.9119 -0.3902 0.4516 -0.3748
12 Cl :s -0.0000 0.0236 0.0534 -0.1560 -0.1562 -0.6226 -0.0948
13 Cl :s 0.0001 -0.0093 -0.0241 -0.0645 -0.0359 6.5715 -2.7072
14 Cl :pz -0.0002 0.0206 0.9859 0.1240 0.1422 0.0716 -0.1361
15 Cl :pz -0.0001 -0.0280 -0.0272 -0.1434 -0.5266 0.1684 -0.7728
16 Cl :pz 0.0001 -0.0028 -0.0153 -0.0203 -0.0874 -0.1327 0.3214
17 Cl :pz 0.0000 0.0102 0.0093 0.0165 -0.0073 -1.3363 2.4444
18 Cl :dxx 0.0002 0.0006 0.0023 -0.0161 -0.0252 -0.0801 -0.0530
19 Cl :dyy 0.0002 0.0006 0.0023 -0.0161 -0.0252 -0.0801 -0.0530
20 Cl :dzz 0.0002 0.0019 0.0054 0.0191 0.0254 -0.0807 0.0453
21 Cl :dxx 0.0001 0.0022 0.0075 -0.0243 -0.0474 -0.5333 -0.0370
22 Cl :dyy 0.0001 0.0022 0.0075 -0.0243 -0.0474 -0.5333 -0.0370
23 Cl :dzz 0.0001 0.0020 0.0066 0.0137 0.0073 -0.3854 -0.0765
24 Cl :fxxz -0.0000 0.0012 0.0008 -0.0089 -0.0130 -0.0498 0.0579
25 Cl :fyyz -0.0000 0.0012 0.0008 -0.0089 -0.0130 -0.0498 0.0579
26 Cl :fzzz -0.0000 0.0017 0.0014 -0.0177 -0.0241 -0.0534 0.0678
Orbital 8 9 10 11 12 13 14
1 H :s -0.1245 0.0000 -0.4042 -1.3804 -2.5647 -0.9403 -1.5647
2 H :s -2.6250 -0.0000 -2.2290 6.2294 2.0711 2.2578 2.2084
3 H :s -3.0171 -0.0000 -5.3204 1.2751 3.0062 -2.0016 -2.8272
4 H :pz -0.0871 0.0000 0.2011 -0.2883 0.1472 0.0695 0.4259
5 H :pz -0.4840 -0.0000 -0.8170 -2.1932 1.9418 1.2569 -0.3860
6 H :dxx 0.0445 0.0141 -0.1033 -0.0181 -0.2171 -0.1028 -0.2441
7 H :dyy 0.0445 -0.0141 -0.1033 -0.0181 -0.2171 -0.1028 -0.2441
8 H :dzz -0.0118 -0.0000 -0.0185 -0.3079 -0.1616 -0.0846 -0.1209
9 Cl :s 0.0196 0.0000 0.0196 -0.0286 -0.0989 0.0128 0.0530
10 Cl :s 0.2371 0.0000 0.1845 -0.1896 -0.8967 0.3776 0.4943
11 Cl :s 0.3446 0.0000 0.0469 -0.4681 -2.4980 1.7024 1.5601
12 Cl :s -1.0276 -0.0000 -1.8923 1.0877 1.4134 -3.2125 -2.6806
13 Cl :s 9.6024 -0.0000 14.0635 -3.8014 -7.2608 10.1145 10.2095
14 Cl :pz -1.2201 -0.0000 0.4883 1.2608 -1.8032 -2.0505 3.6500
15 Cl :pz -4.5227 -0.0000 1.9713 4.7610 -6.1133 -6.4320 11.8358
16 Cl :pz 1.5137 0.0000 -0.7564 -1.7993 2.6707 3.3162 -5.3417
17 Cl :pz 0.9456 0.0000 -3.3640 0.0170 3.0729 1.9102 -6.0657
18 Cl :dxx -0.1707 -0.0903 -0.2449 0.0788 0.4104 -0.4643 -0.0659
19 Cl :dyy -0.1707 0.0903 -0.2449 0.0788 0.4104 -0.4643 -0.0659
20 Cl :dzz -0.2801 -0.0000 -0.1705 -0.1411 0.0220 -0.5613 -0.7265
21 Cl :dxx -0.9148 -0.4475 -1.5973 0.4476 1.1558 -2.3484 -2.0123
22 Cl :dyy -0.9148 0.4475 -1.5973 0.4476 1.1558 -2.3484 -2.0123
23 Cl :dzz -1.0866 -0.0000 -0.8518 -1.1313 2.5186 -1.7320 -1.4644
24 Cl :fxxz 0.1407 0.0158 -0.1870 -0.1006 0.1566 0.3563 -0.7486
25 Cl :fyyz 0.1407 -0.0158 -0.1870 -0.1006 0.1566 0.3563 -0.7486
26 Cl :fzzz 0.1597 0.0000 -0.2095 0.0457 0.2031 0.4017 -0.7330
Orbital 15
6 H :dxx -0.0645
7 H :dyy 0.0645
18 Cl :dxx -0.5879
19 Cl :dyy 0.5879
21 Cl :dxx 0.4463
22 Cl :dyy -0.4463
24 Cl :fxxz -0.0113
25 Cl :fyyz 0.0113
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0037 -0.0287 -0.0656 -0.0595 -0.2681 0.0601 0.0540
2 H :px -0.0031 -0.0413 -0.3047 -0.4111 -5.0099 -0.5594 0.5815
3 H :dxz -0.0025 -0.0103 -0.0563 -0.0835 -0.3690 0.0767 0.2980
4 Cl :px -1.0057 0.0216 -1.1192 0.3613 2.0122 4.0923 -0.8071
5 Cl :px -0.0211 -0.9301 -4.4550 1.3459 7.1237 13.0124 -2.6265
6 Cl :px 0.0110 -0.0132 1.6610 -0.3840 -1.8421 -6.2891 0.9133
7 Cl :px 0.0103 -0.0164 3.1989 -0.6090 -2.0396 -5.6319 1.0251
8 Cl :dxz -0.0001 0.0100 -0.0202 0.1240 -0.3524 0.2027 1.3345
9 Cl :dxz -0.0021 0.0027 -0.0722 0.6686 -2.6456 -0.4528 -0.6548
10 Cl :fxxx 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427
11 Cl :fxyy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427
12 Cl :fxzz 0.0024 -0.0010 0.2145 -0.0278 0.1557 -0.7701 0.0343
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.4892 0.0391 -0.5927 3.4931
2 H :px -0.0000 -4.1246 -1.4914 0.9552 3.0654
3 H :dxz -0.0000 -0.4121 -1.5694 0.6229 2.1002
4 Cl :px 0.0000 2.3271 -0.8086 -3.1350 -1.3653
5 Cl :px 0.0000 7.8040 -3.7340 -12.5404 -5.4243
6 Cl :px -0.0000 -2.4362 2.2169 3.6942 -1.2238
7 Cl :px -0.0000 -2.5480 1.7323 4.9189 1.7521
8 Cl :dxz -0.0000 -0.2329 -0.4124 -0.1966 2.6887
9 Cl :dxz -0.0000 -2.2591 -0.3359 0.3078 1.2081
10 Cl :fxxx -0.2041 -0.3725 0.5021 0.9494 0.3096
11 Cl :fxyy 0.6124 -0.3725 0.5021 0.9494 0.3096
12 Cl :fxzz -0.0000 0.8811 0.2027 1.1891 -0.7397
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0037 -0.0287 -0.0656 -0.0595 -0.2681 0.0601 0.0540
2 H :py -0.0031 -0.0413 -0.3047 -0.4111 -5.0099 -0.5594 0.5815
3 H :dyz -0.0025 -0.0103 -0.0563 -0.0835 -0.3690 0.0767 0.2980
4 Cl :py -1.0057 0.0216 -1.1192 0.3613 2.0122 4.0923 -0.8071
5 Cl :py -0.0211 -0.9301 -4.4550 1.3459 7.1237 13.0124 -2.6265
6 Cl :py 0.0110 -0.0132 1.6610 -0.3840 -1.8421 -6.2891 0.9133
7 Cl :py 0.0103 -0.0164 3.1989 -0.6090 -2.0396 -5.6319 1.0251
8 Cl :dyz -0.0001 0.0100 -0.0202 0.1240 -0.3524 0.2027 1.3345
9 Cl :dyz -0.0021 0.0027 -0.0722 0.6686 -2.6456 -0.4528 -0.6548
10 Cl :fxxy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427
11 Cl :fyyy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427
12 Cl :fyzz 0.0024 -0.0010 0.2145 -0.0278 0.1557 -0.7701 0.0343
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.4892 0.0391 -0.5927 3.4931
2 H :py -0.0000 -4.1246 -1.4914 0.9552 3.0654
3 H :dyz 0.0000 -0.4121 -1.5694 0.6229 2.1002
4 Cl :py 0.0000 2.3271 -0.8086 -3.1350 -1.3653
5 Cl :py 0.0000 7.8040 -3.7340 -12.5404 -5.4243
6 Cl :py -0.0000 -2.4362 2.2169 3.6942 -1.2238
7 Cl :py -0.0000 -2.5480 1.7323 4.9189 1.7521
8 Cl :dyz 0.0000 -0.2329 -0.4124 -0.1966 2.6887
9 Cl :dyz -0.0000 -2.2591 -0.3359 0.3078 1.2081
10 Cl :fxxy 0.6124 -0.3725 0.5021 0.9494 0.3096
11 Cl :fyyy -0.2041 -0.3725 0.5021 0.9494 0.3096
12 Cl :fyzz -0.0000 0.8811 0.2027 1.1891 -0.7397
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0282 -0.1290 0.0863 1.7717
2 Cl :dxy 0.1806 -1.1758 0.0326 -0.8369
3 Cl :dxy 0.8949 0.8925 -0.0493 -0.2408
4 Cl :fxyz -0.0316 -0.0226 1.0507 1.0515
Total CPU time used in SIRIUS : 0.16 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:26:29 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8124
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6268
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1256
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0616
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0616
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -458.8289242426081955
Iter. 1: Coupled cluster CC2 energy : -458.8289116218463164
Iter. 2: Coupled cluster CC2 energy : -458.8293439301144190
Iter. 3: Coupled cluster CC2 energy : -458.8293924247566338
Iter. 4: Coupled cluster CC2 energy : -458.8293881212311476
Iter. 5: Coupled cluster CC2 energy : -458.8293881518711146
Iter. 6: Coupled cluster CC2 energy : -458.8293882549395448
Iter. 7: Coupled cluster CC2 energy : -458.8293882465105185
CC2 energy converged to within 0.10D-07 is -458.829388246511
Final 2-norm of the CC vector function: 9.67244647D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6218185726
Total MP2 energy: -458.8289242426
Total CC2 energy: -458.8293882465
+--------------------------------------------+
! 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: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5824705573 15.8498301255
2 0.6204435809 16.8831286610
3 0.6650148459 18.0959744784
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.246917689215763
@@ 1 2 -458.208944665591503
@@ 1 3 -458.164373400564443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0153 %
Double Excitation Contribution : 3.9847 %
||T1||/||T2|| : 4.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.966565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.063650 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.061683 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.050409 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.061683 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.050409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0236 %
Double Excitation Contribution : 1.9764 %
||T1||/||T2|| : 7.0425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.694450 |
| 3 3 | 1 1 | 53 | | -0.694450 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042199 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2570 %
Double Excitation Contribution : 2.7430 %
||T1||/||T2|| : 5.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.636789 |
| 2 2 | 1 1 | 43 | | 0.500233 |
| 3 3 | 1 1 | 53 | | 0.500233 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.047908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033124
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5594233327 15.2226832433
2 0.5772195984 15.7069442658
3 0.6005879317 16.3428289605
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.269964913768774
@@ 1 2 -458.252168648104259
@@ 1 3 -458.228800314841067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2759 %
Double Excitation Contribution (+/-): 0.2096 % / 0.5145 %
||T1||/||T2|| : 11.7092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.724084 |
| 2 2 | 1 1 | 43 | | -0.456811 |
| 3 3 | 1 1 | 53 | | -0.456811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.020955 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.017019 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.021127 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.018722 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.017019 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.021127 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.018722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2105 %
Double Excitation Contribution (+/-): 0.2157 % / 0.5738 %
||T1||/||T2|| : 11.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.563035 |
| 1 1 | 2 2 | 23 | | 0.279209 |
| 2 2 | 1 1 | 43 | | 0.448820 |
| 2 2 | 2 1 | 44 | | 0.265999 |
| 3 3 | 1 1 | 53 | | 0.448820 |
| 3 3 | 2 1 | 54 | | 0.265999 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.019064 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.019064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3905 %
Double Excitation Contribution (+/-): 0.1490 % / 0.4605 %
||T1||/||T2|| : 12.7700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.688077 |
| 3 3 | 1 1 | 53 | | 0.688077 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.030616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015614
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3955347445 10.7630479017
2 0.5156399620 14.0312771198
3 0.6268623761 17.0577929641
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.433853501982924
@@ 2 2 -458.313748284516691
@@ 2 3 -458.202525870364241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3269 %
Double Excitation Contribution : 2.6731 %
||T1||/||T2|| : 6.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.974010 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.076944 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7160 %
Double Excitation Contribution : 2.2840 %
||T1||/||T2|| : 6.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.933920 |
| 1 2 | 3 1 | 23 | | -0.225348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.049341 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.037283 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.046946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4388 %
Double Excitation Contribution : 2.5612 %
||T1||/||T2|| : 6.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.266133 |
| 1 2 | 3 1 | 23 | | 0.923136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.053573 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.035533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032008
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831910781 10.4271596531
2 0.4754961703 12.9389089812
3 0.6054641074 16.4755164516
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.446197168369054
@@ 2 2 -458.353892076179818
@@ 2 3 -458.223924139119163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2205 %
Double Excitation Contribution (+/-): 0.2122 % / 0.5672 %
||T1||/||T2|| : 11.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.968601 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029615 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.021221 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4443 %
Double Excitation Contribution (+/-): 0.1320 % / 0.4237 %
||T1||/||T2|| : 13.3777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.879992 |
| 1 2 | 3 1 | 23 | | -0.348898 |
| 1 2 | 5 1 | 25 | | 0.216184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.015883 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.021127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2782 %
Double Excitation Contribution (+/-): 0.1825 % / 0.5394 %
||T1||/||T2|| : 11.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.410902 |
| 1 2 | 3 1 | 23 | | 0.872342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.018424 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.018022 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017380 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.017351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016992
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3955347445 10.7630479017
2 0.5156399620 14.0312771198
3 0.6268623761 17.0577929641
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.433853501982981
@@ 3 2 -458.313748284516691
@@ 3 3 -458.202525870364241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3269 %
Double Excitation Contribution : 2.6731 %
||T1||/||T2|| : 6.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057613 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.076944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7160 %
Double Excitation Contribution : 2.2840 %
||T1||/||T2|| : 6.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.933920 |
| 1 3 | 3 1 | 27 | | -0.225348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.037283 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.049341 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.046946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4388 %
Double Excitation Contribution : 2.5612 %
||T1||/||T2|| : 6.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.266133 |
| 1 3 | 3 1 | 27 | | 0.923136 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.035533 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.053573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032008
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831910781 10.4271596531
2 0.4754961703 12.9389089812
3 0.6054641074 16.4755164516
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.446197168369054
@@ 3 2 -458.353892076179818
@@ 3 3 -458.223924139119163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2205 %
Double Excitation Contribution (+/-): 0.2122 % / 0.5672 %
||T1||/||T2|| : 11.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028037 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029615 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.021221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4443 %
Double Excitation Contribution (+/-): 0.1320 % / 0.4237 %
||T1||/||T2|| : 13.3777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.879992 |
| 1 3 | 3 1 | 27 | | -0.348898 |
| 1 3 | 5 1 | 29 | | 0.216184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.015883 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.021127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2782 %
Double Excitation Contribution (+/-): 0.1825 % / 0.5394 %
||T1||/||T2|| : 11.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.410902 |
| 1 3 | 3 1 | 27 | | 0.872342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017380 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.018022 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.017351 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.018424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016992
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6204433921 16.8831235230
2 0.6229241713 16.9506289602
3 0.6932078796 18.8631459482
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.208944854407491
@@ 4 2 -458.206464075161762
@@ 4 3 -458.136180366945496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6038 %
Double Excitation Contribution : 2.3962 %
||T1||/||T2|| : 6.3823
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 | 19 | | 0.692960 |
| 3 2 | 1 1 | 9 | | 0.692964 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044812 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039405 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039405 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7334 %
Double Excitation Contribution : 2.2666 %
||T1||/||T2|| : 6.5665
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 | 19 | | -0.689249 |
| 3 2 | 1 1 | 9 | | 0.689250 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036577 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036577 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036576 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution : 2.0472 %
||T1||/||T2|| : 6.9172
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 | 20 | | 0.690877 |
| 3 2 | 2 1 | 10 | | -0.690858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009036 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009036 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010095 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010095 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.008572 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.008468 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.025227 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.009636 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.013772 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.021510 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010408 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.006948 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.025228 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.006948 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.005997 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015301 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.021509 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.015302 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.025227 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.021513 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.006948 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.015301 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.008572 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.009637 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.008469 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.013773 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.025228 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.021512 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010408 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.005997 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.006948 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015301 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.008247 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009743 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | 1014 | 0.005738 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.008248 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.009743 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.008247 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.009743 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.011638 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.006676 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | 0.007469 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | 0.006117 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.011637 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.006676 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | -0.005738 |
| 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | 0.006117 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007470 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007469 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.008248 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009744 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.011637 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.006676 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | -0.007469 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | 0.006117 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | 1259 | 0.005738 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.011638 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.006676 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | -0.005738 |
| 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | -0.006117 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.008779 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009467 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.010796 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.013904 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.008468 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.008779 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.008931 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.018032 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.009014 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006823 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.013903 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.013243 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | 2544 | 0.005814 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009467 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.014245 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.011380 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012706 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | 0.006858 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.006053 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | 2798 | -0.006829 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009962 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007450 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012706 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006445 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009467 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.013905 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.013239 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.008779 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.008312 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.013241 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.006899 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.006511 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.005833 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012706 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.007064 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.008857 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011730 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012706 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007867 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010052 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | 3164 | -0.005815 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009467 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.010796 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.013905 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.008468 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.006900 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.008779 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.011381 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012706 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.006511 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.007063 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.008858 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.008932 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011731 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009962 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.005835 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | -0.006858 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.006053 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007450 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.009014 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.008312 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.013241 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012706 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.014247 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.018033 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | 3418 | 0.006829 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006823 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006445 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012706 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012706 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007867 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.005723
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6005888743 16.3428546119
2 0.6247513750 17.0003497001
3 0.6588596101 17.9284819912
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.228799372170840
@@ 4 2 -458.204636871536593
@@ 4 3 -458.170528636398672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3906 %
Double Excitation Contribution (+/-): 0.1490 % / 0.4605 %
||T1||/||T2|| : 12.7704
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 | 19 | | 0.688076 |
| 3 2 | 1 1 | 9 | | 0.688079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016644 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2867 %
Double Excitation Contribution (+/-): 0.1549 % / 0.5584 %
||T1||/||T2|| : 11.7978
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 | 19 | | 0.696045 |
| 3 2 | 1 1 | 9 | | -0.696044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021267 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5478 %
Double Excitation Contribution (+/-): 0.0998 % / 0.3524 %
||T1||/||T2|| : 14.8374
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 | 20 | | 0.685703 |
| 3 2 | 2 1 | 10 | | 0.685701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004568 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004568 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005045 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002773 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005045 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002773 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004692 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.003451 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006188 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.002910 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004497 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.003141 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004187 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.011499 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003273 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.003315 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003655 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.002742 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003800 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.008749 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006707 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004187 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.011499 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003801 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.008749 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003273 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006707 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004693 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.002911 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.003451 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006188 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004497 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.003141 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.003315 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003655 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.002742 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.002838 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002836 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004616 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.004413 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.005084 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.005651 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.004413 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006245 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.005084 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.005043 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.005626 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.003432 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003158 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003431 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.004035 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003668 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003051 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004734 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003551 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003551 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.002837 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002836 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.005626 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003158 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003668 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003051 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004616 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003533 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004734 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004831 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003368 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005302 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.006800 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004139 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003022 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004311 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002759 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.004238 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.007024 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003682 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | -0.003115 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.003493 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004743 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004655 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004603 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008076 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.003890 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004198 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003230 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003058 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003317 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004900 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003663 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.002912 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004742 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004603 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.003153 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.004013 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.004643 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.003658 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006445 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003449 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.002851 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002791 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.004908 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006242 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003041 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.003316 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003406 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004146 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005380 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.003812 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003904 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | -0.003115 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.003493 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004830 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003368 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005302 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.006800 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004139 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003449 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.002851 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003022 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004311 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.003890 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004198 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003041 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.003316 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003407 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004146 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.004238 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005380 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.003153 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004900 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004656 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002791 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003230 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003058 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003663 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003682 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.004013 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.004643 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003658 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.006446 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006242 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008076 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.004908 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.007024 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003317 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.002912 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.003812 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002759 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199547
Printed all double excitations greater than 0.002690
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -458.8293882465105185
Iter. 1: Coupled cluster CCSD energy : -458.8452194501902568
Iter. 2: Coupled cluster CCSD energy : -458.8491346292843787
Iter. 3: Coupled cluster CCSD energy : -458.8491068395664456
Iter. 4: Coupled cluster CCSD energy : -458.8490963634304762
Iter. 5: Coupled cluster CCSD energy : -458.8490951730674965
Iter. 6: Coupled cluster CCSD energy : -458.8490957137510122
Iter. 7: Coupled cluster CCSD energy : -458.8490959450643913
Iter. 8: Coupled cluster CCSD energy : -458.8490959080529592
Iter. 9: Coupled cluster CCSD energy : -458.8490959104986473
CCSD energy converged to within 0.10D-07 is -458.849095910499
Final 2-norm of the CC vector function: 1.89863691D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6218185726
Total RSTAR energy: -458.8293882465
Total CCSD energy: -458.8490959105
+--------------------------------------------+
! 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: 4491
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 0.5743619623 15.6291840323
2 0.6156019060 16.7513799832
3 0.6575833537 17.8937532873
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.274733948178209
@@ 1 2 -458.233494004547651
@@ 1 3 -458.191512556808163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0127 %
Double Excitation Contribution : 5.9873 %
||T1||/||T2|| : 3.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.955321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.076052 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.062276 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.064561 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.062276 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.064561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193920
Printed all double excitations greater than 0.048938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9331 %
Double Excitation Contribution : 3.0669 %
||T1||/||T2|| : 5.6219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.690706 |
| 3 3 | 1 1 | 53 | | -0.690706 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052634 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4269 %
Double Excitation Contribution : 4.5731 %
||T1||/||T2|| : 4.5681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.653863 |
| 2 2 | 1 1 | 43 | | 0.477302 |
| 3 3 | 1 1 | 53 | | 0.477302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.043946 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.050069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042769
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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 0.5551500438 15.1064011370
2 0.5728882329 15.5890818137
3 0.5975910500 16.2612796611
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.293945866662170
@@ 1 2 -458.276207677640457
@@ 1 3 -458.251504860532577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8303 %
Double Excitation Contribution (+/-): 0.2392 % / 0.9305 %
||T1||/||T2|| : 9.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.807036 |
| 1 1 | 3 2 | 24 | | -0.200381 |
| 2 2 | 1 1 | 43 | | -0.376413 |
| 3 3 | 1 1 | 53 | | -0.376413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027748 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025195 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.027416 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025195 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.027416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0284 %
Double Excitation Contribution (+/-): 0.2247 % / 0.7469 %
||T1||/||T2|| : 10.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.434157 |
| 1 1 | 2 2 | 23 | | 0.287375 |
| 2 2 | 1 1 | 43 | | 0.519250 |
| 2 2 | 2 1 | 44 | | 0.262558 |
| 3 3 | 1 1 | 53 | | 0.519250 |
| 3 3 | 2 1 | 54 | | 0.262558 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.021712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1508 %
Double Excitation Contribution (+/-): 0.1445 % / 0.7047 %
||T1||/||T2|| : 10.8056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.686650 |
| 3 3 | 1 1 | 53 | | 0.686650 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.037141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3936363244 10.7113892634
2 0.5114666693 13.9177160502
3 0.6212723996 16.9056819655
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.455459586054985
@@ 2 2 -458.337629241150069
@@ 2 3 -458.227823510864539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4691 %
Double Excitation Contribution : 3.5309 %
||T1||/||T2|| : 5.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.968708 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.086899 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.060184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5550 %
Double Excitation Contribution : 3.4450 %
||T1||/||T2|| : 5.2941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.926898 |
| 1 2 | 3 1 | 23 | | -0.224214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.059446 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040211 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.057672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0401 %
Double Excitation Contribution : 3.9599 %
||T1||/||T2|| : 4.9247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.265171 |
| 1 2 | 3 1 | 23 | | 0.914376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.067071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039799
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3815292976 10.3819403036
2 0.4728477543 12.8668419146
3 0.6012336626 16.3604001939
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.467566612924713
@@ 2 2 -458.376248156215524
@@ 2 3 -458.247862247866294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0312 %
Double Excitation Contribution (+/-): 0.2048 % / 0.7640 %
||T1||/||T2|| : 10.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.966547 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033510 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.020807 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.030462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2249 %
Double Excitation Contribution (+/-): 0.1329 % / 0.6422 %
||T1||/||T2|| : 11.3141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.878553 |
| 1 2 | 3 1 | 23 | | -0.347673 |
| 1 2 | 5 1 | 25 | | 0.218568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.017821 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9820 %
Double Excitation Contribution (+/-): 0.1847 % / 0.8333 %
||T1||/||T2|| : 9.8606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.408995 |
| 1 2 | 3 1 | 23 | | 0.871178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.022676 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.020941 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.022633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020179
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.3936363244 10.7113892634
2 0.5114666693 13.9177160502
3 0.6212723996 16.9056819655
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.455459586054985
@@ 3 2 -458.337629241150069
@@ 3 3 -458.227823510864539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4691 %
Double Excitation Contribution : 3.5309 %
||T1||/||T2|| : 5.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.060184 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.086899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5550 %
Double Excitation Contribution : 3.4450 %
||T1||/||T2|| : 5.2941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.926898 |
| 1 3 | 3 1 | 27 | | -0.224214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040211 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.059446 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.057672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0401 %
Double Excitation Contribution : 3.9599 %
||T1||/||T2|| : 4.9247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.265171 |
| 1 3 | 3 1 | 27 | | 0.914376 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.067071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039799
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.3815292976 10.3819403036
2 0.4728477543 12.8668419146
3 0.6012336626 16.3604001939
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.467566612924713
@@ 3 2 -458.376248156215524
@@ 3 3 -458.247862247866294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0312 %
Double Excitation Contribution (+/-): 0.2048 % / 0.7640 %
||T1||/||T2|| : 10.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.966547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.030462 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033510 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.020807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2249 %
Double Excitation Contribution (+/-): 0.1329 % / 0.6422 %
||T1||/||T2|| : 11.3141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.878553 |
| 1 3 | 3 1 | 27 | | -0.347673 |
| 1 3 | 5 1 | 29 | | 0.218568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.017821 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9820 %
Double Excitation Contribution (+/-): 0.1847 % / 0.8333 %
||T1||/||T2|| : 9.8606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.408995 |
| 1 3 | 3 1 | 27 | | 0.871178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.022633 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.020941 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.022676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020179
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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 0.6156018781 16.7513792241
2 0.6178818624 16.8134207535
3 0.6855880730 18.6558004628
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.233494032444924
@@ 4 2 -458.231214048120364
@@ 4 3 -458.163507837548138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2779 %
Double Excitation Contribution : 3.7221 %
||T1||/||T2|| : 5.0859
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 | 19 | | 0.688367 |
| 3 2 | 1 1 | 9 | | 0.688367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057423 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047488 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047488 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4820 %
Double Excitation Contribution : 3.5180 %
||T1||/||T2|| : 5.2369
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 | 19 | | -0.684222 |
| 3 2 | 1 1 | 9 | | 0.684222 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044356 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044356 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044356 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4579 %
Double Excitation Contribution : 3.5421 %
||T1||/||T2|| : 5.2184
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 | 20 | | 0.685201 |
| 3 2 | 2 1 | 10 | | -0.685199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009764 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009764 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009305 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009306 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.010661 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010950 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.031662 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.014416 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.018598 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.030165 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.013919 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009594 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.031662 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009594 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009982 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.018751 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.030165 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.018751 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.031662 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.030165 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009594 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.018751 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.010661 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.014416 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010950 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.018598 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.031662 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.030165 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.013919 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009982 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009594 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.018751 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.012723 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014949 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.012723 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.014949 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.012723 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.014949 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.014878 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.007533 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | 0.007529 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.014878 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.007533 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007529 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007529 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.012723 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014949 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.014878 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.007533 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | -0.007529 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.014878 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.007533 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007571 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011570 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010853 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017308 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.021101 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.011984 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007571 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011570 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010135 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021171 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008640 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.021101 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.023311 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010853 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.022326 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017060 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018323 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010772 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007914 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018323 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010853 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.021101 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007571 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.023311 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011570 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013679 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.010625 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.023311 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008935 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.009823 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.009674 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018323 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.007959 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.009374 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011634 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018323 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008549 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011293 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010853 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017308 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.021101 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.011984 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.009823 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011570 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017060 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018323 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.009674 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.007959 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.009374 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010135 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011634 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010772 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007571 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007914 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008640 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013679 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.010625 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.023311 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.008935 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018323 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.022326 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021171 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018323 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018323 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008549 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.007528
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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 0.5975910491 16.2612796365
2 0.6191531847 16.8480151929
3 0.6548462588 17.8192731480
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.251504861433546
@@ 4 2 -458.229942725828039
@@ 4 3 -458.194249651651091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1508 %
Double Excitation Contribution (+/-): 0.1446 % / 0.7046 %
||T1||/||T2|| : 10.8058
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 | 19 | | 0.686646 |
| 3 2 | 1 1 | 9 | | 0.686646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020431 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9289 %
Double Excitation Contribution (+/-): 0.1581 % / 0.9130 %
||T1||/||T2|| : 9.6107
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 | 19 | | 0.695213 |
| 3 2 | 1 1 | 9 | | -0.695213 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027111 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2869 %
Double Excitation Contribution (+/-): 0.1056 % / 0.6075 %
||T1||/||T2|| : 11.7997
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 | 20 | | 0.684957 |
| 3 2 | 2 1 | 10 | | 0.684957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005007 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005007 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005361 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003479 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005361 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003479 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006224 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.003743 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006761 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003674 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004299 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.004005 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004626 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.004039 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004067 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.015641 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004718 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.004131 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003601 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004418 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.013738 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008642 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004067 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.015641 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004418 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.013738 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004718 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008642 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003674 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006224 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004299 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.003743 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.004005 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006761 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004626 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.004039 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.004131 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003601 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004683 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.007107 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.007808 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.005827 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.007107 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.003910 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006833 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.007808 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004821 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007475 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003663 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003653 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.004188 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004021 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003774 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005156 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003548 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003548 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007475 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003663 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004021 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003774 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004683 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003660 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005156 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005669 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004652 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003420 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005698 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.010898 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006016 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003826 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.005973 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005065 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.007957 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.003901 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005627 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.003620 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007091 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012374 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005448 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005769 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003446 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003887 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003728 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005462 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004031 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003498 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005627 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007091 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003404 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006448 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.004855 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.005612 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004572 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.011990 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004569 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.004972 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005306 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003682 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009221 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.003921 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003449 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004756 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005704 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004494 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004114 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.003901 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005669 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004652 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003404 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003420 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005698 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.010898 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006016 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.004972 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.005973 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005448 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005769 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.003921 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003449 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004756 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005065 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005704 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005462 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003826 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.003620 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003446 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003887 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004031 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006448 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.004855 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.005612 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004572 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.011990 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004569 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003682 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009221 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012374 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005306 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.007957 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003728 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003498 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004494 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.003378
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -458.8490959104986473
Iter. 1: Coupled cluster CC3 energy : -458.8558772479728418
Iter. 2: Coupled cluster CC3 energy : -458.8562771013789643
Iter. 3: Coupled cluster CC3 energy : -458.8563477729630335
Iter. 4: Coupled cluster CC3 energy : -458.8563494535115410
Iter. 5: Coupled cluster CC3 energy : -458.8563489000155187
Iter. 6: Coupled cluster CC3 energy : -458.8563490498996202
Iter. 7: Coupled cluster CC3 energy : -458.8563490708566519
Iter. 8: Coupled cluster CC3 energy : -458.8563490686733530
CC3 energy converged to within 0.10D-07 is -458.856349068673
Final 2-norm of the CC vector function: 2.53033271D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6218185726
Total RSTAR energy: -458.8490959105
Total CC3 energy: -458.8563490687
+--------------------------------------------+
! 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: 4491
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= 0.657583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5714424306 15.5497395341
2 0.6137155512 16.7000496581
3 0.6552957839 17.8315053468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.284906638029156
@@ 1 2 -458.242633517518300
@@ 1 3 -458.201053284777629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6271 %
Double Excitation Contribution : 7.3729 %
||T1||/||T2|| : 3.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.948405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085212 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072747 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072561 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072747 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.192486
Printed all double excitations greater than 0.054306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4817 %
Double Excitation Contribution : 3.5183 %
||T1||/||T2|| : 5.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.689403 |
| 3 3 | 1 1 | 53 | | -0.689403 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056761 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6490 %
Double Excitation Contribution : 5.3510 %
||T1||/||T2|| : 4.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.641912 |
| 2 2 | 1 1 | 43 | | 0.483963 |
| 3 3 | 1 1 | 53 | | 0.483963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.047473 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.057932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046265
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= 0.655296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571443 15.549761
2 0.613717 16.700089
3 0.655297 17.831539
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.201052035559371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6271 %
Double Excitation Contribution : 7.3729 %
||T1||/||T2|| : 3.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.948405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085212 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072747 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072561 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072747 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.192486
Printed all double excitations greater than 0.054306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4817 %
Double Excitation Contribution : 3.5183 %
||T1||/||T2|| : 5.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.689403 |
| 3 3 | 1 1 | 53 | | -0.689403 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056761 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6490 %
Double Excitation Contribution : 5.3510 %
||T1||/||T2|| : 4.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.641912 |
| 2 2 | 1 1 | 43 | | 0.483963 |
| 3 3 | 1 1 | 53 | | 0.483963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.047473 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.057932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046265
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= 0.613717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571491 15.551063
2 0.613765 16.701391
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.242584226001327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6515 %
Double Excitation Contribution : 7.3485 %
||T1||/||T2|| : 3.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.948534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085059 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072527 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072429 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072527 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192511
Printed all double excitations greater than 0.054216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4893 %
Double Excitation Contribution : 3.5107 %
||T1||/||T2|| : 5.2426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.689432 |
| 3 3 | 1 1 | 53 | | -0.689432 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056679 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037474
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571539 15.552358
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.284810424145917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6749 %
Double Excitation Contribution : 7.3251 %
||T1||/||T2|| : 3.5569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.948655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.084914 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072329 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072305 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072329 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192536
Printed all double excitations greater than 0.054130
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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= 0.597591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5536258712 15.0649262910
2 0.5717945351 15.5593207842
3 0.5962662152 16.2252290724
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.302723197428804
@@ 1 2 -458.284554533556957
@@ 1 3 -458.260082853505310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5203 %
Double Excitation Contribution (+/-): 0.2995 % / 1.1802 %
||T1||/||T2|| : 8.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.825556 |
| 1 1 | 3 2 | 24 | | -0.202510 |
| 2 2 | 1 1 | 43 | | -0.353456 |
| 3 3 | 1 1 | 53 | | -0.353456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.031935 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030303 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.031483 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030303 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.031483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8883 %
Double Excitation Contribution (+/-): 0.2653 % / 0.8464 %
||T1||/||T2|| : 9.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.405565 |
| 1 1 | 2 2 | 23 | | 0.280809 |
| 2 2 | 1 1 | 43 | | 0.537005 |
| 2 2 | 2 1 | 44 | | 0.255424 |
| 3 3 | 1 1 | 53 | | 0.537005 |
| 3 3 | 2 1 | 54 | | 0.255424 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.025389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0238 %
Double Excitation Contribution (+/-): 0.1660 % / 0.8102 %
||T1||/||T2|| : 10.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.687188 |
| 3 3 | 1 1 | 53 | | 0.687188 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019761
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= 0.596266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553625 15.064894
2 0.571794 15.559312
3 0.596266 16.225232
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 -458.260082742381883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5203 %
Double Excitation Contribution (+/-): 0.2995 % / 1.1802 %
||T1||/||T2|| : 8.1597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.825575 |
| 1 1 | 3 2 | 24 | | -0.202517 |
| 2 2 | 1 1 | 43 | | -0.353432 |
| 3 3 | 1 1 | 53 | | -0.353432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.031936 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030304 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.031483 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030304 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.031483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8884 %
Double Excitation Contribution (+/-): 0.2653 % / 0.8463 %
||T1||/||T2|| : 9.4318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.405526 |
| 1 1 | 2 2 | 23 | | 0.280808 |
| 2 2 | 1 1 | 43 | | 0.537021 |
| 2 2 | 2 1 | 44 | | 0.255424 |
| 3 3 | 1 1 | 53 | | 0.537021 |
| 3 3 | 2 1 | 54 | | 0.255424 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.025390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0238 %
Double Excitation Contribution (+/-): 0.1660 % / 0.8102 %
||T1||/||T2|| : 10.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.687188 |
| 3 3 | 1 1 | 53 | | 0.687188 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019761
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= 0.571794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553643 15.065384
2 0.571813 15.559835
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.284535631138681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5230 %
Double Excitation Contribution (+/-): 0.2989 % / 1.1781 %
||T1||/||T2|| : 8.1673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.825509 |
| 1 1 | 3 2 | 24 | | -0.202466 |
| 2 2 | 1 1 | 43 | | -0.353541 |
| 3 3 | 1 1 | 53 | | -0.353541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.031901 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030253 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.031453 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030253 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.031453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8896 %
Double Excitation Contribution (+/-): 0.2650 % / 0.8455 %
||T1||/||T2|| : 9.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.405686 |
| 1 1 | 2 2 | 23 | | 0.280814 |
| 2 2 | 1 1 | 43 | | 0.536969 |
| 2 2 | 2 1 | 44 | | 0.255413 |
| 3 3 | 1 1 | 53 | | 0.536969 |
| 3 3 | 2 1 | 54 | | 0.255413 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.025360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021075
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553657 15.065778
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.302691908039719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5250 %
Double Excitation Contribution (+/-): 0.2984 % / 1.1766 %
||T1||/||T2|| : 8.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.825537 |
| 1 1 | 3 2 | 24 | | -0.202469 |
| 2 2 | 1 1 | 43 | | -0.353521 |
| 3 3 | 1 1 | 53 | | -0.353521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.031877 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030214 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.031430 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030214 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.031430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024290
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.621272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3915428291 10.6544223566
2 0.5098333809 13.8732720120
3 0.6194608785 16.8563879672
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.464806239599341
@@ 2 2 -458.346515687728413
@@ 2 3 -458.236888190200432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8489 %
Double Excitation Contribution : 4.1511 %
||T1||/||T2|| : 4.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965702 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096584 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1271 %
Double Excitation Contribution : 3.8729 %
||T1||/||T2|| : 4.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.926182 |
| 1 2 | 3 1 | 23 | | -0.220919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065838 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.045897 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4655 %
Double Excitation Contribution : 4.5345 %
||T1||/||T2|| : 4.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.259998 |
| 1 2 | 3 1 | 23 | | 0.912698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.072916 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.044253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042589
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= 0.619461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391544 10.654443
2 0.509835 13.873311
3 0.619462 16.856417
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 -458.236887106022039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8489 %
Double Excitation Contribution : 4.1511 %
||T1||/||T2|| : 4.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965702 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096584 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1271 %
Double Excitation Contribution : 3.8729 %
||T1||/||T2|| : 4.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.926183 |
| 1 2 | 3 1 | 23 | | -0.220918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065838 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.045897 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4655 %
Double Excitation Contribution : 4.5345 %
||T1||/||T2|| : 4.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.259995 |
| 1 2 | 3 1 | 23 | | 0.912698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.072916 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.044253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042589
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= 0.509835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391643 10.657137
2 0.509946 13.876331
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= 0.509946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391643 10.657136
2 0.509946 13.876329
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.346403342248095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8771 %
Double Excitation Contribution : 4.1229 %
||T1||/||T2|| : 4.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965853 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096099 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1434 %
Double Excitation Contribution : 3.8566 %
||T1||/||T2|| : 4.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.926288 |
| 1 2 | 3 1 | 23 | | -0.220888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065578 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.045654 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039276
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391746 10.659949
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391746 10.659948
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 -458.464603166078916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9042 %
Double Excitation Contribution : 4.0958 %
||T1||/||T2|| : 4.8389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.965995 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.095639 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040476
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.601234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3799121244 10.3379347832
2 0.4720125998 12.8441162045
3 0.5998779732 16.3235100083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.476436944269665
@@ 2 2 -458.384336468894730
@@ 2 3 -458.256471095454799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8520 %
Double Excitation Contribution (+/-): 0.2507 % / 0.8973 %
||T1||/||T2|| : 9.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.966175 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037369 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024600 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1525 % / 0.7215 %
||T1||/||T2|| : 10.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.880457 |
| 1 2 | 3 1 | 23 | | -0.344796 |
| 1 2 | 5 1 | 25 | | 0.216901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020193 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.2226 % / 0.9664 %
||T1||/||T2|| : 9.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.405445 |
| 1 2 | 3 1 | 23 | | 0.872055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.024626 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023275 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025079 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.022386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
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= 0.599878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379911 10.337917
2 0.472013 12.844122
3 0.599878 16.323499
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.256471487130625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8520 %
Double Excitation Contribution (+/-): 0.2507 % / 0.8973 %
||T1||/||T2|| : 9.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.966175 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037369 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024600 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1525 % / 0.7215 %
||T1||/||T2|| : 10.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.880458 |
| 1 2 | 3 1 | 23 | | -0.344796 |
| 1 2 | 5 1 | 25 | | 0.216900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020193 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.2226 % / 0.9664 %
||T1||/||T2|| : 9.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.405442 |
| 1 2 | 3 1 | 23 | | 0.872056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.024626 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023275 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025079 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.022386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
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= 0.472013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380010 10.340591
2 0.472115 12.846899
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= 0.472115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380010 10.340593
2 0.472115 12.846899
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.384234212172657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8612 %
Double Excitation Contribution (+/-): 0.2483 % / 0.8905 %
||T1||/||T2|| : 9.3174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.966234 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037145 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024373 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1300 %
Double Excitation Contribution (+/-): 0.1516 % / 0.7184 %
||T1||/||T2|| : 10.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.880514 |
| 1 2 | 3 1 | 23 | | -0.344773 |
| 1 2 | 5 1 | 25 | | 0.216861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020098 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018655
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380079 10.342474
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.476270136382368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8669 %
Double Excitation Contribution (+/-): 0.2467 % / 0.8863 %
||T1||/||T2|| : 9.3412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.966274 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037015 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024246 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021289
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.621272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3915428291 10.6544223566
2 0.5098333809 13.8732720120
3 0.6194608785 16.8563879672
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.464806239599341
@@ 3 2 -458.346515687728356
@@ 3 3 -458.236888190200432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8489 %
Double Excitation Contribution : 4.1511 %
||T1||/||T2|| : 4.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069786 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1271 %
Double Excitation Contribution : 3.8729 %
||T1||/||T2|| : 4.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.926182 |
| 1 3 | 3 1 | 27 | | -0.220919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.045897 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065838 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4655 %
Double Excitation Contribution : 4.5345 %
||T1||/||T2|| : 4.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.259998 |
| 1 3 | 3 1 | 27 | | 0.912698 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.044253 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.072916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042589
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= 0.619461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391544 10.654443
2 0.509835 13.873311
3 0.619462 16.856417
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 -458.236887106022039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8489 %
Double Excitation Contribution : 4.1511 %
||T1||/||T2|| : 4.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069786 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1271 %
Double Excitation Contribution : 3.8729 %
||T1||/||T2|| : 4.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.926183 |
| 1 3 | 3 1 | 27 | | -0.220918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.045897 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065838 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4655 %
Double Excitation Contribution : 4.5345 %
||T1||/||T2|| : 4.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.259995 |
| 1 3 | 3 1 | 27 | | 0.912698 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.044253 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.072916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042589
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= 0.509835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391643 10.657137
2 0.509946 13.876331
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= 0.509946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391643 10.657136
2 0.509946 13.876329
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.346403342248095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8771 %
Double Excitation Contribution : 4.1229 %
||T1||/||T2|| : 4.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069307 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1434 %
Double Excitation Contribution : 3.8566 %
||T1||/||T2|| : 4.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.926288 |
| 1 3 | 3 1 | 27 | | -0.220888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.045654 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065578 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039276
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391746 10.659949
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391746 10.659948
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 -458.464603166078916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9042 %
Double Excitation Contribution : 4.0958 %
||T1||/||T2|| : 4.8389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.965995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068845 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.095639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040476
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.601234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3799121244 10.3379347832
2 0.4720125998 12.8441162045
3 0.5998779732 16.3235100083
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.476436944269665
@@ 3 2 -458.384336468894730
@@ 3 3 -458.256471095454799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8520 %
Double Excitation Contribution (+/-): 0.2507 % / 0.8973 %
||T1||/||T2|| : 9.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.966175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035218 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037369 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1525 % / 0.7215 %
||T1||/||T2|| : 10.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.880457 |
| 1 3 | 3 1 | 27 | | -0.344796 |
| 1 3 | 5 1 | 29 | | 0.216901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020193 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.2226 % / 0.9664 %
||T1||/||T2|| : 9.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.405445 |
| 1 3 | 3 1 | 27 | | 0.872055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025079 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023275 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.022386 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.024626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
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= 0.599878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379911 10.337917
2 0.472013 12.844122
3 0.599878 16.323499
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.256471487130625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8520 %
Double Excitation Contribution (+/-): 0.2507 % / 0.8973 %
||T1||/||T2|| : 9.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.966175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035218 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037369 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1525 % / 0.7215 %
||T1||/||T2|| : 10.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.880458 |
| 1 3 | 3 1 | 27 | | -0.344796 |
| 1 3 | 5 1 | 29 | | 0.216900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020193 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.2226 % / 0.9664 %
||T1||/||T2|| : 9.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.405442 |
| 1 3 | 3 1 | 27 | | 0.872056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025079 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023275 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.022386 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.024626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021808
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= 0.472013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380010 10.340591
2 0.472115 12.846899
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= 0.472115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380010 10.340593
2 0.472115 12.846899
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.384234212172657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8612 %
Double Excitation Contribution (+/-): 0.2483 % / 0.8905 %
||T1||/||T2|| : 9.3174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.966234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034945 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037145 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1300 %
Double Excitation Contribution (+/-): 0.1516 % / 0.7184 %
||T1||/||T2|| : 10.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.880514 |
| 1 3 | 3 1 | 27 | | -0.344773 |
| 1 3 | 5 1 | 29 | | 0.216861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020098 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018655
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380079 10.342474
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.476270136382368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8669 %
Double Excitation Contribution (+/-): 0.2467 % / 0.8863 %
||T1||/||T2|| : 9.3412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.966274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034792 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037015 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021289
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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= 0.685588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6136846645 16.6992091882
2 0.6161305571 16.7657653122
3 0.6848779770 18.6364777683
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.242664404220704
@@ 4 2 -458.240218511592730
@@ 4 3 -458.171471091702870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7054 %
Double Excitation Contribution : 4.2946 %
||T1||/||T2|| : 4.7207
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 | 19 | | 0.686627 |
| 3 2 | 1 1 | 9 | | 0.686627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060792 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052360 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052360 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9558 %
Double Excitation Contribution : 4.0442 %
||T1||/||T2|| : 4.8710
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 | 19 | | -0.682870 |
| 3 2 | 1 1 | 9 | | 0.682870 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049358 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049358 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049358 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1394 %
Double Excitation Contribution : 3.8606 %
||T1||/||T2|| : 4.9902
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 | 20 | | 0.684559 |
| 3 2 | 2 1 | 10 | | -0.684559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009893 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009893 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009560 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009560 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.011319 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.011506 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.033069 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015706 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.020103 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.031944 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014476 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009752 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.033069 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009752 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010463 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019037 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.031944 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019037 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.033069 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.031944 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009752 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019037 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.011319 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015706 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.011506 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.020103 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.033069 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.031944 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014476 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010463 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009752 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019037 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.014185 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.016027 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.014185 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.016027 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.014185 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.016027 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015437 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015437 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.014185 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.016027 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015437 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015437 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011718 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011938 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017989 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.022091 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.012561 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011718 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010646 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022255 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008774 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.022091 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.024794 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011938 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.023710 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017744 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018426 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.011061 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.008080 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018426 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011938 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.022091 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.024794 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011718 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.014931 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.011229 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.024794 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.009345 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010279 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.009792 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018426 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008469 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.009890 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012211 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018426 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008682 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011571 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011938 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017989 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.022091 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.012561 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010279 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011718 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017744 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018426 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.009792 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008469 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.009890 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010646 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012211 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.011061 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.008080 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008774 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.014931 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.011229 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.024794 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.009345 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018426 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.023710 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022255 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018426 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018426 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008682 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.007859
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= 0.684878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613685 16.699226
2 0.616131 16.765778
3 0.684879 18.636493
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.171470543431610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7054 %
Double Excitation Contribution : 4.2946 %
||T1||/||T2|| : 4.7207
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 | 19 | | 0.686627 |
| 3 2 | 1 1 | 9 | | 0.686627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060792 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052360 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052360 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9558 %
Double Excitation Contribution : 4.0442 %
||T1||/||T2|| : 4.8710
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 | 19 | | -0.682870 |
| 3 2 | 1 1 | 9 | | 0.682870 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049358 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049358 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049358 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1394 %
Double Excitation Contribution : 3.8606 %
||T1||/||T2|| : 4.9902
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 | 20 | | 0.684559 |
| 3 2 | 2 1 | 10 | | -0.684559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009893 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009893 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009560 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009560 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.011319 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.011506 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.033069 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015706 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.020103 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.031944 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014476 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009752 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.033069 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009752 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010463 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019037 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.031944 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019037 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.033069 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.031944 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009752 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019037 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.011319 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015706 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.011506 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.020103 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.033069 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.031944 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014476 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010463 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009752 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019037 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.014185 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.016027 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.014185 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.016027 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.014185 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.016027 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015437 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015437 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.014185 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.016027 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015437 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015437 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011718 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011938 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017989 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.022091 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.012561 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011718 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010646 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022255 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008774 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.022091 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.024794 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011938 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.023710 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017744 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018426 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.011061 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.008080 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018426 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011938 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.022091 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.024794 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011718 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.014931 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.011229 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.024794 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.009345 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010279 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.009792 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018426 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008469 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.009890 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012211 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018426 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008682 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011571 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011938 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017989 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.022091 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.012561 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010279 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011718 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017744 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018426 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.009792 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008469 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.009890 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010646 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012211 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.011061 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.008080 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008774 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.014931 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.011229 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.024794 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.009345 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018426 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.023710 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022255 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018426 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018426 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008682 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.007859
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= 0.616131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613761 16.701299
2 0.616193 16.767474
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.240155735660608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7211 %
Double Excitation Contribution : 4.2789 %
||T1||/||T2|| : 4.7297
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 | 19 | | 0.686685 |
| 3 2 | 1 1 | 9 | | 0.686685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060685 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052223 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052223 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9685 %
Double Excitation Contribution : 4.0315 %
||T1||/||T2|| : 4.8790
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 | 19 | | -0.682918 |
| 3 2 | 1 1 | 9 | | 0.682918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049234 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049234 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049234 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040157
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613763 16.701353
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.242585629690154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7211 %
Double Excitation Contribution : 4.2789 %
||T1||/||T2|| : 4.7297
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 | 19 | | 0.686685 |
| 3 2 | 1 1 | 9 | | 0.686685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060685 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052223 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052223 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041371
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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= 0.654846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5962174904 16.2239032043
2 0.6176306766 16.8065856407
3 0.6546416073 17.8137042961
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.260131578261849
@@ 4 2 -458.238718392078056
@@ 4 3 -458.201707461371655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0212 %
Double Excitation Contribution (+/-): 0.1664 % / 0.8124 %
||T1||/||T2|| : 10.0581
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 | 19 | | 0.687177 |
| 3 2 | 1 1 | 9 | | 0.687177 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022909 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7430 %
Double Excitation Contribution (+/-): 0.1881 % / 1.0689 %
||T1||/||T2|| : 8.8632
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 | 19 | | 0.694943 |
| 3 2 | 1 1 | 9 | | -0.694943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028967 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2172 %
Double Excitation Contribution (+/-): 0.1173 % / 0.6655 %
||T1||/||T2|| : 11.2583
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 | 20 | | 0.685894 |
| 3 2 | 2 1 | 10 | | 0.685894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005110 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005110 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005489 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005489 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006488 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.004020 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007078 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004048 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004615 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.004445 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004985 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.004151 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004204 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016363 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004811 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.004323 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003722 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004639 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014577 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008781 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004204 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016363 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004639 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014577 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004811 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008781 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004048 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006488 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004615 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.004020 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.004445 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007078 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004985 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.004151 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.004323 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003722 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004796 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.008048 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008436 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006546 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.008048 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.004481 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007555 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008436 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.005127 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007813 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003820 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003733 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.004346 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004082 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003831 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005244 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003635 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003635 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007813 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003820 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004082 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003831 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004796 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003773 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005244 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.006207 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004609 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003599 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005971 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011476 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006304 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003925 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006064 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005328 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008399 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004330 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.006196 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004095 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007858 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013314 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005733 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005828 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003969 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003790 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005609 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004111 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.006196 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007858 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003638 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007022 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005304 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.005925 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004910 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012795 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004793 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.005184 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005614 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003813 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009289 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.004183 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003650 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005010 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005954 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004561 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004232 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004330 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.006207 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004609 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003638 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003599 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005971 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011476 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006304 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.005184 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006064 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005733 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005828 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.004183 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003650 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005010 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005328 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005954 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005609 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003925 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004095 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003969 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004111 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007022 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005304 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.005925 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004910 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012795 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004793 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003813 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009289 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013314 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005614 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008399 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003790 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004561 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.003539
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= 0.654642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.596218 16.223904
2 0.617631 16.806586
3 0.654642 17.813706
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 -458.201707395225412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0212 %
Double Excitation Contribution (+/-): 0.1664 % / 0.8124 %
||T1||/||T2|| : 10.0581
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 | 19 | | 0.687177 |
| 3 2 | 1 1 | 9 | | 0.687177 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022909 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7430 %
Double Excitation Contribution (+/-): 0.1881 % / 1.0689 %
||T1||/||T2|| : 8.8632
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 | 19 | | 0.694943 |
| 3 2 | 1 1 | 9 | | -0.694943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028967 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2172 %
Double Excitation Contribution (+/-): 0.1173 % / 0.6655 %
||T1||/||T2|| : 11.2583
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 | 20 | | 0.685894 |
| 3 2 | 2 1 | 10 | | 0.685894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005110 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005110 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005489 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005489 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006488 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.004020 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007078 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004048 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004615 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.004445 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004985 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.004151 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004204 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016363 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004811 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.004323 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003722 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004639 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014577 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008781 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004204 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016363 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004639 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014577 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004811 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008781 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004048 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006488 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004615 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.004020 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.004445 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007078 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004985 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.004151 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.004323 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003722 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004796 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.008048 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008436 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006546 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.008048 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.004481 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007555 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008436 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.005127 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007813 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003820 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003733 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.004346 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004082 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003831 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005244 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003635 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003635 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007813 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003820 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004082 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003831 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004796 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003773 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005244 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.006207 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004609 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003599 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005971 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011476 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006304 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003925 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006064 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005328 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008399 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004330 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.006196 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004095 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007858 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013314 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005733 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005828 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003969 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003790 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005609 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004111 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.006196 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007858 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003638 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007022 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005304 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.005925 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004910 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012795 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004793 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.005184 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005614 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003813 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009289 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.004183 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003650 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005010 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005954 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004561 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004232 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004330 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.006207 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004609 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003638 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003599 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005971 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011476 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006304 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.005184 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006064 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005733 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005828 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.004183 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003650 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005010 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005328 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005954 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005609 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003925 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004095 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003969 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004111 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007022 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005304 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.005925 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004910 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012795 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004793 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003813 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009289 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013314 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005614 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008399 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003790 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004561 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.003539
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= 0.617631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.596249 16.224773
2 0.617670 16.807653
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.238679172098500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0228 %
Double Excitation Contribution (+/-): 0.1661 % / 0.8112 %
||T1||/||T2|| : 10.0662
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 | 19 | | 0.687185 |
| 3 2 | 1 1 | 9 | | 0.687185 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022880 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7455 %
Double Excitation Contribution (+/-): 0.1877 % / 1.0668 %
||T1||/||T2|| : 8.8721
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 | 19 | | 0.694953 |
| 3 2 | 1 1 | 9 | | -0.694953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028939 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022401
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.596249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.596251 16.224821
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.260097843305061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0228 %
Double Excitation Contribution (+/-): 0.1661 % / 0.8112 %
||T1||/||T2|| : 10.0662
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 | 19 | | 0.687185 |
| 3 2 | 1 1 | 9 | | 0.687185 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022880 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019771
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.6218185726
Total MP2 energy: -458.8289242426
Total CC2 energy: -458.8293882465
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5824706 | 15.84983 | 127837.510 | 96.02 |
| ^1A1 | 2 | 0.6204436 | 16.88313 | 136171.625 | 98.02 |
| ^1A1 | 3 | 0.6650148 | 18.09597 | 145953.887 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5594233 | 15.22268 | 122779.229 | 99.28 |
| ^3A1 | 2 | 0.5772196 | 15.70694 | 126685.057 | 99.21 |
| ^3A1 | 3 | 0.6005879 | 16.34283 | 131813.814 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3955347 | 10.76305 | 86809.841 | 97.33 |
| ^1B1 | 2 | 0.5156400 | 14.03128 | 113169.890 | 97.72 |
| ^1B1 | 3 | 0.6268624 | 17.05779 | 137580.388 | 97.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3831911 | 10.42716 | 84100.720 | 99.22 |
| ^3B1 | 2 | 0.4754962 | 12.93891 | 104359.346 | 99.44 |
| ^3B1 | 3 | 0.6054641 | 16.47552 | 132884.011 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3955347 | 10.76305 | 86809.841 | 97.33 |
| ^1B2 | 2 | 0.5156400 | 14.03128 | 113169.890 | 97.72 |
| ^1B2 | 3 | 0.6268624 | 17.05779 | 137580.388 | 97.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3831911 | 10.42716 | 84100.720 | 99.22 |
| ^3B2 | 2 | 0.4754962 | 12.93891 | 104359.346 | 99.44 |
| ^3B2 | 3 | 0.6054641 | 16.47552 | 132884.011 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6204434 | 16.88312 | 136171.584 | 97.60 |
| ^1A2 | 2 | 0.6229242 | 16.95063 | 136716.052 | 97.73 |
| ^1A2 | 3 | 0.6932079 | 18.86315 | 152141.542 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6005889 | 16.34285 | 131814.021 | 99.39 |
| ^3A2 | 2 | 0.6247514 | 17.00035 | 137117.076 | 99.29 |
| ^3A2 | 3 | 0.6588596 | 17.92848 | 144602.969 | 99.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.2469176892
2 ^1A1 -458.2089446656
3 ^1A1 -458.1643734006
1 ^3A1 -458.2699649138
2 ^3A1 -458.2521686481
3 ^3A1 -458.2288003148
1 ^1B1 -458.4338535020
2 ^1B1 -458.3137482845
3 ^1B1 -458.2025258704
1 ^3B1 -458.4461971684
2 ^3B1 -458.3538920762
3 ^3B1 -458.2239241391
1 ^1B2 -458.4338535020
2 ^1B2 -458.3137482845
3 ^1B2 -458.2025258704
1 ^3B2 -458.4461971684
2 ^3B2 -458.3538920762
3 ^3B2 -458.2239241391
1 ^1A2 -458.2089448544
2 ^1A2 -458.2064640752
3 ^1A2 -458.1361803669
1 ^3A2 -458.2287993722
2 ^3A2 -458.2046368715
3 ^3A2 -458.1705286364
Total SCF energy: -458.6218185726
Total RSTAR energy: -458.8293882465
Total CCSD energy: -458.8490959105
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5743620 | 15.62918 | 126057.879 | 94.01 |
| ^1A1 | 2 | 0.6156019 | 16.75138 | 135109.000 | 96.93 |
| ^1A1 | 3 | 0.6575834 | 17.89375 | 144322.863 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5551500 | 15.10640 | 121841.350 | 98.83 |
| ^3A1 | 2 | 0.5728882 | 15.58908 | 125734.433 | 99.03 |
| ^3A1 | 3 | 0.5975910 | 16.26128 | 131156.074 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3936363 | 10.71139 | 86393.186 | 96.47 |
| ^1B1 | 2 | 0.5114667 | 13.91772 | 112253.958 | 96.55 |
| ^1B1 | 3 | 0.6212724 | 16.90568 | 136353.530 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3815293 | 10.38194 | 83736.001 | 99.03 |
| ^3B1 | 2 | 0.4728478 | 12.86684 | 103778.086 | 99.22 |
| ^3B1 | 3 | 0.6012337 | 16.36040 | 131955.535 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3936363 | 10.71139 | 86393.186 | 96.47 |
| ^1B2 | 2 | 0.5114667 | 13.91772 | 112253.958 | 96.55 |
| ^1B2 | 3 | 0.6212724 | 16.90568 | 136353.530 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3815293 | 10.38194 | 83736.001 | 99.03 |
| ^3B2 | 2 | 0.4728478 | 12.86684 | 103778.086 | 99.22 |
| ^3B2 | 3 | 0.6012337 | 16.36040 | 131955.535 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6156019 | 16.75138 | 135108.994 | 96.28 |
| ^1A2 | 2 | 0.6178819 | 16.81342 | 135609.393 | 96.48 |
| ^1A2 | 3 | 0.6855881 | 18.65580 | 150469.188 | 96.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5975910 | 16.26128 | 131156.074 | 99.15 |
| ^3A2 | 2 | 0.6191532 | 16.84802 | 135888.416 | 98.93 |
| ^3A2 | 3 | 0.6548463 | 17.81927 | 143722.140 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.2747339482
2 ^1A1 -458.2334940045
3 ^1A1 -458.1915125568
1 ^3A1 -458.2939458667
2 ^3A1 -458.2762076776
3 ^3A1 -458.2515048605
1 ^1B1 -458.4554595861
2 ^1B1 -458.3376292412
3 ^1B1 -458.2278235109
1 ^3B1 -458.4675666129
2 ^3B1 -458.3762481562
3 ^3B1 -458.2478622479
1 ^1B2 -458.4554595861
2 ^1B2 -458.3376292412
3 ^1B2 -458.2278235109
1 ^3B2 -458.4675666129
2 ^3B2 -458.3762481562
3 ^3B2 -458.2478622479
1 ^1A2 -458.2334940324
2 ^1A2 -458.2312140481
3 ^1A2 -458.1635078375
1 ^3A2 -458.2515048614
2 ^3A2 -458.2299427258
3 ^3A2 -458.1942496517
Total SCF energy: -458.6218185726
Total RSTAR energy: -458.8490959105
Total CC3 energy: -458.8563490687
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5715386 | 15.55236 | 125438.232 | 92.67 |
| ^1A1 | 2 | 0.6137648 | 16.70139 | 134705.811 | 96.49 |
| ^1A1 | 3 | 0.6552970 | 17.83154 | 143821.073 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5536572 | 15.06578 | 121513.700 | 98.53 |
| ^3A1 | 2 | 0.5718134 | 15.55984 | 125498.542 | 98.89 |
| ^3A1 | 3 | 0.5962663 | 16.22523 | 130865.331 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3917459 | 10.65995 | 85978.287 | 95.90 |
| ^1B1 | 2 | 0.5099457 | 13.87633 | 111920.149 | 96.14 |
| ^1B1 | 3 | 0.6194620 | 16.85642 | 135956.185 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3800789 | 10.34247 | 83417.683 | 98.87 |
| ^3B1 | 2 | 0.4721149 | 12.84690 | 103617.233 | 99.13 |
| ^3B1 | 3 | 0.5998776 | 16.32350 | 131657.910 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3917459 | 10.65995 | 85978.287 | 95.90 |
| ^1B2 | 2 | 0.5099457 | 13.87633 | 111920.149 | 96.14 |
| ^1B2 | 3 | 0.6194620 | 16.85642 | 135956.185 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3800789 | 10.34247 | 83417.683 | 98.87 |
| ^3B2 | 2 | 0.4721149 | 12.84690 | 103617.233 | 99.13 |
| ^3B2 | 3 | 0.5998776 | 16.32350 | 131657.910 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6137634 | 16.70135 | 134705.503 | 95.72 |
| ^1A2 | 2 | 0.6161933 | 16.76747 | 135238.803 | 95.97 |
| ^1A2 | 3 | 0.6848785 | 18.63649 | 150313.460 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5962512 | 16.22482 | 130862.017 | 99.02 |
| ^3A2 | 2 | 0.6176699 | 16.80765 | 135562.872 | 98.75 |
| ^3A2 | 3 | 0.6546417 | 17.81371 | 143677.239 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.2848104241
2 ^1A1 -458.2425842260
3 ^1A1 -458.2010520356
1 ^3A1 -458.3026919080
2 ^3A1 -458.2845356311
3 ^3A1 -458.2600827424
1 ^1B1 -458.4646031661
2 ^1B1 -458.3464033422
3 ^1B1 -458.2368871060
1 ^3B1 -458.4762701364
2 ^3B1 -458.3842342122
3 ^3B1 -458.2564714871
1 ^1B2 -458.4646031661
2 ^1B2 -458.3464033422
3 ^1B2 -458.2368871060
1 ^3B2 -458.4762701364
2 ^3B2 -458.3842342122
3 ^3B2 -458.2564714871
1 ^1A2 -458.2425856297
2 ^1A2 -458.2401557357
3 ^1A2 -458.1714705434
1 ^3A2 -458.2600978433
2 ^3A2 -458.2386791721
3 ^3A2 -458.2017073952
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 822.613 226.555
Date and time (Linux) : Thu Jan 16 08:30:16 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 43 seconds
Total wall time used in DALTON: 3 minutes 47 seconds
Date and time (Linux) : Thu Jan 16 08:30:16 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink