loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8648 lines
366 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 08:39:33 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 2.900
*******************************************************************
*********** 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 0.08123853 Isotope 1
1 : 0.00000000 0.00000000 -2.81876147 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 -2.8187614682
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.306979 0.000000 1.000000 0.000000
IC 2.306979 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 219065.24 MHz ( 7.307230 cm-1)
@ Nuclear repulsion energy : 5.862068965517 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 -1.43770643 -3.65428500 -12.18938271
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 0.25 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
-104.884279 -10.684840 -8.072463 -2.436535 -0.681612
-0.307602 -0.222224 -0.165948 -0.020646
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 08:39:33 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 -460.008721133 1.23D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003964
@ MULPOP H 0.10; Cl -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.072004042 2.46D-01 -6.33D-02 5 2 2 0
Virial theorem: -V/T = 1.999901
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.076424531 6.99D-02 -4.42D-03 5 2 2 0
Virial theorem: -V/T = 2.000965
@ MULPOP H 0.16; Cl -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.076937303 1.97D-02 -5.13D-04 5 2 2 0
Virial theorem: -V/T = 2.000650
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.077016811 4.96D-03 -7.95D-05 5 2 2 0
Virial theorem: -V/T = 2.000683
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.077021760 1.33D-03 -4.95D-06 5 2 2 0
Virial theorem: -V/T = 2.000685
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.077022005 1.78D-04 -2.44D-07 5 2 2 0
Virial theorem: -V/T = 2.000688
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.077022010 3.73D-05 -5.42D-09 5 2 2 0
Virial theorem: -V/T = 2.000688
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.077022010 4.24D-06 -2.00D-10 5 2 2 0
Virial theorem: -V/T = 2.000688
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.077022010 6.54D-07 -1.76D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.077022010187 6.54D-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 -104.85967073 -10.57875705 -8.04537795 -1.07980156 -0.56935850
0.06516003 0.30727756 0.37246372 0.50958960 0.66356799
0.82258507 1.36219436 1.46670552 1.77563972 1.94910189
2.23796919 2.24047147 2.37087691 2.93092091 3.44912155
4.12686760 4.46666333 4.69948980 4.89573614 5.82240773
2 B1 -8.04369089 -0.46979251 0.43460490 0.56658147 0.98546029
1.73324075 2.23727469 2.41323145 2.44080773 3.82216887
4.05733181 4.36052171
3 B2 -8.04369089 -0.46979251 0.43460490 0.56658147 0.98546029
1.73324075 2.23727469 2.41323145 2.44080773 3.82216887
4.05733181 4.36052171
4 A2 0.66356799 2.23796919 2.37087691 3.44912155
E(LUMO) : 0.06516003 au (symmetry 1)
- E(HOMO) : -0.46979251 au (symmetry 3)
------------------------------------------
gap : 0.53495254 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.077022010187
@ Nuclear repulsion: 5.862068965517
@ Electronic energy: -465.939090975705
@ Final gradient norm: 0.000000653605
Date and time (Linux) : Thu Jan 16 08:39:33 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 -0.0000 0.0003 0.0008 -0.2162 -0.5807 -0.5851 0.0481
2 H :s 0.0000 0.0002 -0.0007 0.0398 0.0108 0.2166 -1.7008
3 H :s 0.0000 0.0003 -0.0002 0.0663 0.1024 -1.1184 1.4062
4 H :pz 0.0000 0.0001 0.0002 -0.0065 -0.0076 0.0145 -0.0078
5 H :pz 0.0000 0.0003 -0.0003 -0.0151 -0.0337 0.0010 0.0436
6 H :dxx -0.0000 -0.0000 0.0000 -0.0002 0.0016 -0.0113 0.0705
7 H :dyy -0.0000 -0.0000 0.0000 -0.0002 0.0016 -0.0113 0.0705
8 H :dzz 0.0000 0.0001 -0.0000 -0.0025 -0.0018 -0.0124 0.0717
9 Cl :s -1.0000 -0.0007 -0.0002 0.0013 -0.0014 -0.0109 0.0018
10 Cl :s 0.0001 0.9947 -0.0042 0.0132 -0.0033 -0.0635 0.0289
11 Cl :s 0.0004 -0.0118 0.0021 -0.9302 0.2077 0.1179 0.0648
12 Cl :s -0.0000 0.0047 0.0011 -0.0041 -0.0032 -0.0859 -0.2044
13 Cl :s -0.0002 -0.0024 -0.0007 0.0014 0.1252 1.0219 0.4950
14 Cl :pz 0.0000 -0.0043 -1.0064 -0.0027 -0.0141 0.1364 0.1047
15 Cl :pz -0.0001 -0.0019 -0.0245 0.0353 0.7111 -0.0530 0.1724
16 Cl :pz -0.0000 0.0000 0.0086 -0.0019 0.0067 -0.1980 -0.1560
17 Cl :pz 0.0000 0.0012 0.0112 -0.0082 -0.0415 -0.7651 -0.3366
18 Cl :dxx -0.0001 0.0012 -0.0005 -0.0008 0.0077 -0.0004 -0.0129
19 Cl :dyy -0.0001 0.0012 -0.0005 -0.0008 0.0077 -0.0004 -0.0129
20 Cl :dzz -0.0001 0.0017 -0.0001 -0.0065 -0.0185 -0.0293 -0.0746
21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0013 -0.0727 -0.0910
22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0013 -0.0727 -0.0910
23 Cl :dzz -0.0000 0.0017 -0.0000 -0.0066 -0.0312 -0.0983 -0.2476
24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0012 -0.0022 -0.0227 -0.0199
25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0012 -0.0022 -0.0227 -0.0199
26 Cl :fzzz 0.0000 0.0002 0.0018 0.0014 0.0047 -0.0225 -0.0147
Orbital 8 9 10 11 12 13 14
1 H :s -0.0793 -0.3216 -0.0000 -0.3433 1.5636 -0.5421 -4.7361
2 H :s 0.3226 -0.1094 0.0000 1.2580 -0.3173 0.0410 5.1976
3 H :s -0.6136 1.9400 0.0000 -0.2065 0.8155 0.4203 1.5146
4 H :pz 0.0001 -0.0340 -0.0000 0.0223 -0.1249 0.0194 -0.0968
5 H :pz 0.0873 0.2157 0.0000 -0.5384 1.8904 -0.3974 0.4062
6 H :dxx -0.0114 0.0055 -0.0050 -0.0521 0.0727 -0.0214 -0.3028
7 H :dyy -0.0114 0.0055 0.0050 -0.0521 0.0727 -0.0214 -0.3028
8 H :dzz -0.0133 0.0105 -0.0000 -0.0450 0.1095 -0.0532 -0.3777
9 Cl :s -0.0198 0.0506 0.0000 0.0065 0.0015 -0.2168 -0.0077
10 Cl :s -0.0468 0.2978 0.0000 0.0224 -0.0765 -1.8217 -0.0669
11 Cl :s -0.3512 0.7587 0.0000 0.0544 -0.4839 -4.9187 -0.2133
12 Cl :s -1.3360 0.9363 0.0000 0.3538 0.7717 2.5329 0.2708
13 Cl :s 5.8472 -5.4944 -0.0000 -1.4160 -4.0349 -4.3609 -1.1676
14 Cl :pz -0.4962 -1.1321 -0.0000 -0.6730 0.3459 0.3608 -2.4887
15 Cl :pz -2.0212 -4.4837 -0.0000 -2.4118 1.5645 0.9722 -7.8419
16 Cl :pz 0.6958 1.5747 0.0000 0.9557 -0.4280 -0.5944 3.8994
17 Cl :pz 1.2601 3.7764 0.0000 1.5802 0.5996 -0.4334 3.9260
18 Cl :dxx -0.2146 0.1190 -0.0820 0.1100 0.1465 0.4782 0.0742
19 Cl :dyy -0.2146 0.1190 0.0820 0.1100 0.1465 0.4782 0.0742
20 Cl :dzz -0.2119 0.1569 0.0000 -0.0616 0.1030 0.4394 -0.0706
21 Cl :dxx -0.9766 0.7414 -0.4464 0.4812 0.8587 1.7574 0.2096
22 Cl :dyy -0.9766 0.7414 0.4464 0.4812 0.8587 1.7574 0.2096
23 Cl :dzz -1.0153 0.7241 0.0000 -0.1209 -0.1770 2.0024 0.1256
24 Cl :fxxz 0.0770 0.1638 0.0029 0.1140 -0.0193 -0.0917 0.4046
25 Cl :fyyz 0.0770 0.1638 -0.0029 0.1140 -0.0193 -0.0917 0.4046
26 Cl :fzzz 0.0808 0.1744 0.0000 0.0885 -0.0108 -0.0852 0.5284
Orbital 15
1 H :s 4.7628
2 H :s -6.6675
3 H :s -0.9797
4 H :pz 0.0444
5 H :pz -1.6084
6 H :dxx 0.3226
7 H :dyy 0.3226
8 H :dzz 0.3099
9 Cl :s -0.0292
10 Cl :s -0.2542
11 Cl :s -0.7036
12 Cl :s 0.5936
13 Cl :s -0.9390
14 Cl :pz -4.0534
15 Cl :pz -13.2689
16 Cl :pz 6.0862
17 Cl :pz 5.1626
18 Cl :dxx 0.0442
19 Cl :dyy 0.0442
20 Cl :dzz 0.1611
21 Cl :dxx 0.3357
22 Cl :dyy 0.3357
23 Cl :dzz 1.1414
24 Cl :fxxz 0.6385
25 Cl :fyyz 0.6385
26 Cl :fzzz 0.6687
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0028 0.0011 0.0407 -0.0883 0.0181 0.0381
2 H :px -0.0000 -0.0204 -0.0479 -0.5090 1.0799 -0.0630 0.0882
3 H :dxz -0.0000 -0.0029 -0.0014 0.0007 -0.0114 -0.0009 0.1253
4 Cl :px -1.0057 0.0098 1.2877 -0.1262 0.1074 3.8668 -0.0532
5 Cl :px -0.0173 -0.9406 5.0649 -0.4324 0.3366 12.2091 -0.1970
6 Cl :px 0.0084 -0.0147 -1.8044 0.1770 -0.1494 -5.9713 0.0789
7 Cl :px 0.0083 -0.0431 -3.3762 0.4405 -0.5129 -5.3808 0.0566
8 Cl :dxz 0.0005 0.0028 0.0041 0.1398 0.1333 0.0039 -1.0859
9 Cl :dxz -0.0003 0.0093 0.0327 0.6327 0.7144 -0.0224 0.8389
10 Cl :fxxx 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590
11 Cl :fxyy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590
12 Cl :fxzz 0.0012 -0.0054 -0.1995 0.0164 0.0034 -0.7139 0.2910
Orbital 8 9 10 11 12
1 H :px 0.0000 0.0778 1.0655 -0.7246 0.1024
2 H :px 0.0000 -0.3873 -0.4922 0.7692 -0.0804
3 H :dxz 0.0000 0.2320 0.5287 0.9281 -0.1149
4 Cl :px 0.0000 -0.1062 -0.3795 -0.6957 -2.9247
5 Cl :px 0.0000 -0.3971 -1.2753 -2.6357 -12.1368
6 Cl :px -0.0000 0.1479 0.5794 0.9723 3.6787
7 Cl :px -0.0000 0.2882 0.6240 0.9274 4.9173
8 Cl :dxz -0.0000 0.6223 -0.0367 -0.1312 0.0086
9 Cl :dxz 0.0000 -0.5315 0.1125 0.4806 -0.0463
10 Cl :fxxx -0.2041 -0.1050 0.1200 0.2611 1.0454
11 Cl :fxyy 0.6124 -0.1050 0.1200 0.2611 1.0454
12 Cl :fxzz -0.0000 0.5329 -0.1290 -0.1166 1.0802
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0028 0.0011 0.0407 -0.0883 0.0181 0.0381
2 H :py -0.0000 -0.0204 -0.0479 -0.5090 1.0799 -0.0630 0.0882
3 H :dyz -0.0000 -0.0029 -0.0014 0.0007 -0.0114 -0.0009 0.1253
4 Cl :py -1.0057 0.0098 1.2877 -0.1262 0.1074 3.8668 -0.0532
5 Cl :py -0.0173 -0.9406 5.0649 -0.4324 0.3366 12.2091 -0.1970
6 Cl :py 0.0084 -0.0147 -1.8044 0.1770 -0.1494 -5.9713 0.0789
7 Cl :py 0.0083 -0.0431 -3.3762 0.4405 -0.5129 -5.3808 0.0566
8 Cl :dyz 0.0005 0.0028 0.0041 0.1398 0.1333 0.0039 -1.0859
9 Cl :dyz -0.0003 0.0093 0.0327 0.6327 0.7144 -0.0224 0.8389
10 Cl :fxxy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590
11 Cl :fyyy 0.0013 -0.0007 -0.2020 0.0187 -0.0187 -0.7087 -0.0590
12 Cl :fyzz 0.0012 -0.0054 -0.1995 0.0164 0.0034 -0.7139 0.2910
Orbital 8 9 10 11 12
1 H :py 0.0000 0.0778 1.0655 -0.7246 0.1024
2 H :py 0.0000 -0.3873 -0.4922 0.7692 -0.0804
3 H :dyz -0.0000 0.2320 0.5287 0.9281 -0.1149
4 Cl :py 0.0000 -0.1062 -0.3795 -0.6957 -2.9247
5 Cl :py 0.0000 -0.3971 -1.2753 -2.6357 -12.1368
6 Cl :py -0.0000 0.1479 0.5794 0.9723 3.6787
7 Cl :py -0.0000 0.2882 0.6240 0.9274 4.9173
8 Cl :dyz 0.0000 0.6223 -0.0367 -0.1312 0.0086
9 Cl :dyz 0.0000 -0.5315 0.1125 0.4806 -0.0463
10 Cl :fxxy 0.6124 -0.1050 0.1200 0.2611 1.0454
11 Cl :fyyy -0.2041 -0.1050 0.1200 0.2611 1.0454
12 Cl :fyzz -0.0000 0.5329 -0.1290 -0.1166 1.0802
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0100 0.0463 -0.1467 0.9940
2 Cl :dxy 0.1639 -1.2321 -0.0566 0.0914
3 Cl :dxy 0.8927 0.8631 0.0569 -0.1350
4 Cl :fxyz -0.0058 -0.0317 0.9770 0.2245
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:39:33 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| 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 -104.8597
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5788
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0454
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0437
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0437
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 : -460.2840588466268059
Iter. 1: Coupled cluster CC2 energy : -460.2840328137639290
Iter. 2: Coupled cluster CC2 energy : -460.2848372343315191
Iter. 3: Coupled cluster CC2 energy : -460.2849329567810628
Iter. 4: Coupled cluster CC2 energy : -460.2849294651255150
Iter. 5: Coupled cluster CC2 energy : -460.2849288533889762
Iter. 6: Coupled cluster CC2 energy : -460.2849291622283090
Iter. 7: Coupled cluster CC2 energy : -460.2849291682849184
CC2 energy converged to within 0.10D-07 is -460.284929168285
Final 2-norm of the CC vector function: 3.31021643D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0770220102
Total MP2 energy: -460.2840588466
Total CC2 energy: -460.2849291683
+--------------------------------------------+
! 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. 23
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 0.3962600459 10.7827843572
2 0.6013899149 16.3646520354
3 0.6077855387 16.5386858104
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.888669122343174
@@ 1 2 -459.683539253346169
@@ 1 3 -459.677143629599811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1033 %
Double Excitation Contribution : 2.8967 %
||T1||/||T2|| : 5.7899
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 | | 0.958394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.034836 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.056129 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.040252 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.038965 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.038104 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.038104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5821 %
Double Excitation Contribution : 2.4179 %
||T1||/||T2|| : 6.3529
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 | | 0.688595 |
| 3 3 | 1 1 | 53 | | -0.688586 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.031518 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.031526 |
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041207 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8359 %
Double Excitation Contribution : 3.1641 %
||T1||/||T2|| : 5.5322
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 | | 0.869585 |
| 1 1 | 3 2 | 24 | | 0.237676 |
| 2 2 | 2 1 | 44 | | -0.238356 |
| 3 3 | 2 1 | 54 | | -0.238363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.043150 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.057152 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.035927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035576
--------------------------
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. 23
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 0.2545384139 6.9263425781
2 0.5509590643 14.9923587833
3 0.5558221612 15.1246903800
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.030390754339464
@@ 1 2 -459.733970103961440
@@ 1 3 -459.729107007113555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4909 %
Double Excitation Contribution (+/-): 0.1367 % / 0.3724 %
||T1||/||T2|| : 13.9798
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 | | 0.941088 |
| 1 1 | 2 2 | 23 | | 0.264658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015855 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.017551 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.016170 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.016170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3955 %
Double Excitation Contribution (+/-): 0.2131 % / 0.3914 %
||T1||/||T2|| : 12.8230
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 | | 0.654948 |
| 3 3 | 1 1 | 53 | | 0.654910 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.018743 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.018730 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3260 %
Double Excitation Contribution (+/-): 0.1965 % / 0.4775 %
||T1||/||T2|| : 12.1398
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 | | -0.234409 |
| 1 1 | 2 2 | 23 | | 0.888727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.019501 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.016578 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.016473 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.017540 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.016473 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.017539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016419
*******************************************************************************
--------------------------
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 0.2217164038 6.0332102497
2 0.4795770292 13.0499548000
3 0.5514220006 15.0049559201
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.063212764476816
@@ 2 2 -459.805352139078650
@@ 2 3 -459.733507167686980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9972 %
Double Excitation Contribution : 4.0028 %
||T1||/||T2|| : 4.8972
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 | | 0.956276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.103178 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.042692 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8859 %
Double Excitation Contribution : 4.1141 %
||T1||/||T2|| : 4.8277
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 | | 0.941574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.094773 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.051437 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8597 %
Double Excitation Contribution : 3.1403 %
||T1||/||T2|| : 5.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.964427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.036178 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067826 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.036815 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048442 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.036815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035442
*******************************************************************************
--------------------------
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 0.1999027956 5.4396317756
2 0.4612377406 12.5509173724
3 0.5344578478 14.5433378414
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.085026372690095
@@ 2 2 -459.823691427657138
@@ 2 3 -459.750471320450970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8041 %
||T1||/||T2|| : 9.8871
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 | | 0.961985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.043028 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7841 %
Double Excitation Contribution (+/-): 0.3653 % / 0.8505 %
||T1||/||T2|| : 9.0136
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 | | 0.924282 |
| 1 2 | 3 1 | 23 | | 0.270736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.038945 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.043513 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.024534 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.025430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0142 %
Double Excitation Contribution (+/-): 0.2802 % / 0.7055 %
||T1||/||T2|| : 10.0222
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 | | -0.248369 |
| 1 2 | 3 1 | 23 | | 0.952543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.021451 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.022525 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025761 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019857
*******************************************************************************
--------------------------
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 0.2217164038 6.0332102497
2 0.4795770292 13.0499548000
3 0.5514220006 15.0049559201
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.063212764476816
@@ 3 2 -459.805352139078650
@@ 3 3 -459.733507167686980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9972 %
Double Excitation Contribution : 4.0028 %
||T1||/||T2|| : 4.8972
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 | | 0.956276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045458 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.103178 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.042692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8859 %
Double Excitation Contribution : 4.1141 %
||T1||/||T2|| : 4.8277
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 | | 0.941574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.051437 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.094773 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8597 %
Double Excitation Contribution : 3.1403 %
||T1||/||T2|| : 5.5538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.964427 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.036815 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.036178 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048442 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067826 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.036815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035442
*******************************************************************************
--------------------------
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 0.1999027956 5.4396317756
2 0.4612377406 12.5509173724
3 0.5344578478 14.5433378414
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.085026372690095
@@ 3 2 -459.823691427657138
@@ 3 3 -459.750471320450970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8041 %
||T1||/||T2|| : 9.8871
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 | | 0.961985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025491 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.043028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7841 %
Double Excitation Contribution (+/-): 0.3653 % / 0.8505 %
||T1||/||T2|| : 9.0136
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 | | 0.924282 |
| 1 3 | 3 1 | 27 | | 0.270736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.024534 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.038945 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.043513 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.025430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0142 %
Double Excitation Contribution (+/-): 0.2802 % / 0.7055 %
||T1||/||T2|| : 10.0222
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 | | -0.248369 |
| 1 3 | 3 1 | 27 | | 0.952543 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.021451 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.022525 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023640 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019857
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 9
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 0.6013896121 16.3646437955
2 0.6031327263 16.4120763442
3 0.6507351503 17.7074041926
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.683539556155779
@@ 4 2 -459.681796442013763
@@ 4 3 -459.634194018025596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1776 %
Double Excitation Contribution : 2.8224 %
||T1||/||T2|| : 5.8677
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 | | 0.687171 |
| 3 2 | 1 1 | 9 | | 0.687151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044375 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037861 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037862 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2961 %
Double Excitation Contribution : 2.7039 %
||T1||/||T2|| : 5.9986
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 | | -0.681290 |
| 3 2 | 1 1 | 9 | | 0.681304 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.035577 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.035577 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.035576 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.035576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3542 %
Double Excitation Contribution : 2.6458 %
||T1||/||T2|| : 6.0659
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 | | 0.679040 |
| 3 2 | 2 1 | 10 | | -0.679073 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009609 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.007460 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009609 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011095 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.007460 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011093 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.008957 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.011700 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009895 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031383 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.013700 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.006608 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031382 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006609 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.013530 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.013529 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031380 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006608 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.013529 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.008957 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009895 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.011699 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031380 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.013699 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.006608 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.013529 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.021609 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008598 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.021608 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008598 |
| 4 1 2 2 | 1 10 1 1 | 21 30 | 1326 | 0.006550 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | 0.006527 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.021607 |
| 1 1 3 2 | 2 5 1 1 | 26 25 | 1106 | -0.006551 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.021607 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008598 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008598 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | 0.006527 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | 0.006527 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | -0.006527 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.007771 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009702 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | -0.008177 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.017331 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.009073 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.007771 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.010755 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.010731 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.011331 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.017330 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.007575 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009702 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023471 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010139 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008050 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.010952 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | 0.007395 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.007163 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.008582 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.010952 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009705 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.017330 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.007771 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.008524 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.007243 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.024906 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015588 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011339 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.007640 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.007034 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.014348 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010138 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | -0.007223 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.010952 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.028427 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015202 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | -0.009669 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.007707 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.010952 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.006813 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | -0.007505 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.009556 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.007576 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009705 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.008523 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.007243 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | 0.008176 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.017329 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.009073 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.007639 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.007771 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008050 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.010951 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.007034 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.028426 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015202 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.010754 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | 0.009669 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.007707 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.007162 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.008582 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.014347 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010138 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.024902 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015588 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011338 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | 0.007222 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.010952 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023470 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010138 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.010730 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.011330 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | -0.007395 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | 0.007505 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.010952 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.010952 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.006812 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.009556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.006506
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 9
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 0.5805283012 15.7969786499
2 0.6051320690 16.4664812274
3 0.6234540901 16.9650487842
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.704400867042978
@@ 4 2 -459.679797099282837
@@ 4 3 -459.661475078140654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2422 %
Double Excitation Contribution (+/-): 0.2041 % / 0.5538 %
||T1||/||T2|| : 11.4436
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 | | 0.684069 |
| 3 2 | 1 1 | 9 | | 0.684065 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009642 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.003881 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005446 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.003880 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005446 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009642 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004576 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.005127 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.003596 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006829 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.011041 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.006181 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007849 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.014063 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.004301 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.003501 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007849 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.014063 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.003501 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.004301 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004575 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.003597 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.005126 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006828 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.011041 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.006181 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006529 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.004445 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.003727 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006398 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012836 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.009876 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005461 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.003687 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.003728 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.009875 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006529 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.003687 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.004261 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.004261 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016601 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004896 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004888 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.006292 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.008141 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | 0.004863 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | -0.003520 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.012062 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.015299 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008026 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008038 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006498 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.008987 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005444 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.003997 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013418 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.012064 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.015302 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013418 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005214 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.004994 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.007516 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.003976 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006533 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.005775 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | -0.004683 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.004204 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.006292 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.008141 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | 0.004863 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | -0.003520 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008622 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005214 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.004994 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.006620 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006198 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005276 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005888 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.007979 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005059 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005461 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003835 |
| 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003779 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.007516 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.003975 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006533 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.005775 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | -0.004683 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.004204 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008026 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008038 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006498 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.008986 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016601 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005445 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.003997 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005888 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.007979 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005059 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005461 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003835 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008623 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004888 |
| 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003779 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.006619 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006197 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005276 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.003482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1199 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6681 %
||T1||/||T2|| : 10.6124
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 | | 0.689606 |
| 3 2 | 1 1 | 9 | | -0.689605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021349 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2954 %
Double Excitation Contribution (+/-): 0.1877 % / 0.5169 %
||T1||/||T2|| : 11.8711
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 | | 0.678295 |
| 3 2 | 2 1 | 10 | | 0.678365 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004674 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003796 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004676 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005490 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003795 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005488 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.003965 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | 0.003972 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.003414 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.007642 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | 0.004925 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.008793 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | (-) 71 | 0.003469 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.006055 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014640 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.003723 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006194 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.006054 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014639 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006195 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.003969 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | -0.003974 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.007635 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | -0.004924 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.003414 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.008792 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | (-) 1307 | -0.003468 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.003722 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.005223 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.009883 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.010941 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.004111 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004394 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.003359 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004401 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004237 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.010937 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.005219 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004396 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004236 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.003670 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003841 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004400 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004456 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003931 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006686 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008596 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | 0.004465 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | -0.003868 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | -0.004971 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005222 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004379 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003724 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.004097 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005927 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.011678 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003919 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | -0.003444 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.003977 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | 0.003748 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003432 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003560 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.004098 |
| 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | -0.003464 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004079 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003512 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | -0.014940 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.011457 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007626 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.007285 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.005810 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.005327 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.003742 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.006822 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004456 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004146 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003495 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005468 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.008412 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.013073 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004747 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006997 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003508 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003650 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003397 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | -0.003637 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003570 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003727 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004457 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004079 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003512 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003932 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006685 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008595 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | 0.004465 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.003742 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | 0.003868 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | -0.003443 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.003977 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.008411 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.013071 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004746 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006996 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | -0.004971 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003508 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003650 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003431 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003560 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005927 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.006823 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004457 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | -0.014931 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.011453 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007624 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.007285 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.005812 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.005327 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003493 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005467 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.011678 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003920 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | 0.003465 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005224 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004145 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004379 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | 0.003748 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | -0.003636 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003397 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.003358
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 : -460.2849291682849184
Iter. 1: Coupled cluster CCSD energy : -460.2998935766338491
Iter. 2: Coupled cluster CCSD energy : -460.3052266490335001
Iter. 3: Coupled cluster CCSD energy : -460.3052087080312731
Iter. 4: Coupled cluster CCSD energy : -460.3052412378241911
Iter. 5: Coupled cluster CCSD energy : -460.3052424536290346
Iter. 6: Coupled cluster CCSD energy : -460.3052430022092949
Iter. 7: Coupled cluster CCSD energy : -460.3052434154254229
Iter. 8: Coupled cluster CCSD energy : -460.3052433737340721
Iter. 9: Coupled cluster CCSD energy : -460.3052433312400353
Iter. 10: Coupled cluster CCSD energy : -460.3052433166593005
Iter. 11: Coupled cluster CCSD energy : -460.3052433158633221
CCSD energy converged to within 0.10D-07 is -460.305243315863
Final 2-norm of the CC vector function: 2.40670306D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0770220102
Total RSTAR energy: -460.2849291683
Total CCSD energy: -460.3052433159
+--------------------------------------------+
! 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 0.3937649799 10.7148901572
2 0.5956869912 16.2094675870
3 0.6019297897 16.3793427740
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.911478335937147
@@ 1 2 -459.709556324641483
@@ 1 3 -459.703313526197803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2180 %
Double Excitation Contribution : 4.7820 %
||T1||/||T2|| : 4.4623
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 | | 0.945376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.094421 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.049797 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.044210 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.044989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1723 %
Double Excitation Contribution : 3.8277 %
||T1||/||T2|| : 5.0125
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 | | 0.683604 |
| 3 3 | 1 1 | 53 | | -0.683604 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.049923 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.049923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6159 %
Double Excitation Contribution : 6.3841 %
||T1||/||T2|| : 3.8294
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 | | 0.850181 |
| 1 1 | 3 2 | 24 | | 0.237850 |
| 2 2 | 2 1 | 44 | | -0.245668 |
| 3 3 | 2 1 | 54 | | -0.245668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.053899 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.119048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.193511
Printed all double excitations greater than 0.050533
--------------------------
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 0.2533464334 6.8939071383
2 0.5483659679 14.9217970391
3 0.5538593935 15.0712807555
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.051896882431265
@@ 1 2 -459.756877348004252
@@ 1 3 -459.751383922337368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2842 %
Double Excitation Contribution (+/-): 0.1439 % / 0.5719 %
||T1||/||T2|| : 11.7769
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 | | 0.939516 |
| 1 1 | 2 2 | 23 | | 0.266474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018511 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.022019 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018791 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1537 %
Double Excitation Contribution (+/-): 0.2368 % / 0.6095 %
||T1||/||T2|| : 10.8243
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 | | 0.653182 |
| 3 3 | 1 1 | 53 | | 0.653178 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.024109 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.024109 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.025565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0239 %
Double Excitation Contribution (+/-): 0.1992 % / 0.7768 %
||T1||/||T2|| : 10.0722
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 | | -0.235288 |
| 1 1 | 2 2 | 23 | | 0.876132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025316 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.020372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019759
*******************************************************************************
--------------------------
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 0.2152324747 5.8567735647
2 0.4767999855 12.9743875969
3 0.5470999217 14.8873461707
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.090010841118783
@@ 2 2 -459.828443330358311
@@ 2 3 -459.758143394161038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7567 %
Double Excitation Contribution : 7.2433 %
||T1||/||T2|| : 3.5785
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 | | 0.936956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.161395 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065761 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.059384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.192621
Printed all double excitations greater than 0.053827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2664 %
Double Excitation Contribution : 5.7336 %
||T1||/||T2|| : 4.0547
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 | | 0.923617 |
| 1 2 | 3 1 | 23 | | 0.205240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.114256 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.051142 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.194182
Printed all double excitations greater than 0.047890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4985 %
Double Excitation Contribution : 4.5015 %
||T1||/||T2|| : 4.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.951688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.054282 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079963 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.042999 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051451 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.042999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042433
*******************************************************************************
--------------------------
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 0.1961917493 5.3386490701
2 0.4591734099 12.4947440750
3 0.5312502176 14.4560537831
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.109051566522226
@@ 2 2 -459.846069905992636
@@ 2 3 -459.773993098250571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3624 %
Double Excitation Contribution (+/-): 0.1685 % / 1.4691 %
||T1||/||T2|| : 7.7502
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 | | 0.956659 |
| 1 2 | 2 1 | 22 | | 0.206756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.068964 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.031917 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.027881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4894 %
Double Excitation Contribution (+/-): 0.3013 % / 1.2094 %
||T1||/||T2|| : 8.0745
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 | | 0.911399 |
| 1 2 | 3 1 | 23 | | 0.298791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.033430 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.056407 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.025554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6816 %
Double Excitation Contribution (+/-): 0.2383 % / 1.0800 %
||T1||/||T2|| : 8.6516
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 | | -0.274333 |
| 1 2 | 3 1 | 23 | | 0.941840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.038742 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030127 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022964
*******************************************************************************
--------------------------
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 0.2152324747 5.8567735647
2 0.4767999855 12.9743875969
3 0.5470999217 14.8873461707
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.090010841118783
@@ 3 2 -459.828443330358255
@@ 3 3 -459.758143394161095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7567 %
Double Excitation Contribution : 7.2433 %
||T1||/||T2|| : 3.5785
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 | | 0.936956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.059384 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.161395 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.192621
Printed all double excitations greater than 0.053827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2664 %
Double Excitation Contribution : 5.7336 %
||T1||/||T2|| : 4.0547
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 | | 0.923617 |
| 1 3 | 3 1 | 27 | | 0.205240 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.114256 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.051142 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.194182
Printed all double excitations greater than 0.047890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4985 %
Double Excitation Contribution : 4.5015 %
||T1||/||T2|| : 4.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.951688 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.042999 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.054282 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051451 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079963 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.042999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042433
*******************************************************************************
--------------------------
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 0.1961917493 5.3386490701
2 0.4591734099 12.4947440750
3 0.5312502176 14.4560537831
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.109051566522226
@@ 3 2 -459.846069905992636
@@ 3 3 -459.773993098250571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3624 %
Double Excitation Contribution (+/-): 0.1685 % / 1.4691 %
||T1||/||T2|| : 7.7502
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 | | 0.956659 |
| 1 3 | 2 1 | 26 | | 0.206756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.027881 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.068964 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.031917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4894 %
Double Excitation Contribution (+/-): 0.3013 % / 1.2094 %
||T1||/||T2|| : 8.0745
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 | | 0.911399 |
| 1 3 | 3 1 | 27 | | 0.298791 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.033430 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.056407 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.025554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6816 %
Double Excitation Contribution (+/-): 0.2383 % / 1.0800 %
||T1||/||T2|| : 8.6516
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 | | -0.274333 |
| 1 3 | 3 1 | 27 | | 0.941840 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.038742 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026239 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022964
*******************************************************************************
--------------------------
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 0.5956870685 16.2094696890
2 0.5969386651 16.2435273647
3 0.6430653301 17.4986977696
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.709556247393891
@@ 4 2 -459.708304650805417
@@ 4 3 -459.662177985758547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5641 %
Double Excitation Contribution : 4.4359 %
||T1||/||T2|| : 4.6415
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 | | 0.681438 |
| 3 2 | 1 1 | 9 | | 0.681438 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.055596 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.043934 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043934 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.055596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7677 %
Double Excitation Contribution : 4.2323 %
||T1||/||T2|| : 4.7569
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 | | -0.675448 |
| 3 2 | 1 1 | 9 | | 0.675447 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.041278 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.041278 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.041278 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.041278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5381 %
Double Excitation Contribution : 4.4619 %
||T1||/||T2|| : 4.6273
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 | | 0.671486 |
| 3 2 | 2 1 | 10 | | -0.671502 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010627 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | 0.008602 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010627 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011047 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | -0.008602 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011046 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009181 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009181 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.012385 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.014295 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.016189 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.039762 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.018757 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009592 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.039762 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009592 |
| 1 2 3 1 | 1 3 1 1 | 25 3 | 115 | -0.008578 |
| 1 2 3 1 | 18 3 1 1 | 42 3 | 132 | 0.008578 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.016645 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.016645 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.039761 |
| 3 1 1 2 | 3 1 1 1 | 3 21 | 903 | -0.008578 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009592 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.016645 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.012384 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.016189 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.014294 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.039761 |
| 3 1 1 2 | 3 9 1 1 | 3 29 | 1263 | -0.008578 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.018756 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009592 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.016645 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.040841 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012226 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.015070 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.040841 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012226 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.015070 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008778 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.040841 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.040840 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012226 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012226 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.015070 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.015070 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.008778 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.008778 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008778 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.010692 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012318 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010809 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.026992 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.014186 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.010692 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.011961 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.009076 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.010761 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.026991 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009723 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012318 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.031274 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.009656 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.009775 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.015726 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.009680 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.015726 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012318 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.026992 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.010692 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.013510 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.011137 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.022135 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015481 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011354 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009526 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010348 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.014134 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.009656 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.015726 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.031644 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015961 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.015726 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010779 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009723 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012318 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010809 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.013509 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.011137 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.026991 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.014185 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009525 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.010692 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.009774 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.015725 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010347 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.031643 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015960 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.011961 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.009679 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.014134 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.009655 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.022134 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015480 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011354 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.015725 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.031273 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.009655 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.009076 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.010760 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.015726 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.015726 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.008449
*******************************************************************************
--------------------------
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 0.5765683696 15.6892234284
2 0.5983028861 16.2806497065
3 0.6184257611 16.8282209916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.728674946267063
@@ 4 2 -459.706940429804661
@@ 4 3 -459.686817554726986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9475 %
Double Excitation Contribution (+/-): 0.1905 % / 0.8620 %
||T1||/||T2|| : 9.6961
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 | | 0.682931 |
| 3 2 | 1 1 | 9 | | 0.682931 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.011368 |
| 3 2 1 1 | 3 1 2 1 | 13 1 | (-) 13 | -0.004427 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.005918 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005411 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.005918 |
| 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004419 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005411 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.011368 |
| 3 2 1 1 | 1 3 1 2 | 1 13 | (-) 541 | 0.004427 |
| 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004419 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.006057 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.006874 |
| 4 2 2 1 | 1 1 1 2 | 21 11 | (-) 471 | 0.005143 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.005210 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.008422 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.012277 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | 0.007621 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007492 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.017292 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.005851 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.004643 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | -0.004589 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007492 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.017292 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.004643 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | 0.004589 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.005851 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.006057 |
| 3 1 1 2 | 1 5 2 1 | 11 25 | (-) 1091 | -0.005143 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.005210 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.006874 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.008422 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.012277 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | -0.007621 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006993 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.004718 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.006466 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006923 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012934 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.013684 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005948 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.005091 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.006466 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.013684 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006993 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.005091 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006098 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006098 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.019415 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005347 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004434 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.005521 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.012244 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | 0.004519 |
| 4 1 1 1 | 2 21 1 2 | 2 42 | (-) 3175 | 0.004183 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.011792 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.020090 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008196 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008979 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | -0.006340 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | 0.011278 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006227 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005541 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.014899 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.011792 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.020090 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.014899 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005258 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006862 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.010043 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.005997 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006389 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | 0.005142 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.005521 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.012244 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | 0.004519 |
| 2 1 3 1 | 8 19 1 1 | 26 19 | (-) 2555 | -0.004183 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007507 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005258 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006862 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004538 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.010024 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006480 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004965 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.005146 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008598 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004493 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005723 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.010043 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.005997 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006389 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | 0.005142 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008196 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008979 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | -0.006340 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | 0.011278 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.019415 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006227 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005541 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004538 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.005146 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008598 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004493 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005723 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007507 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004434 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.010024 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006480 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004965 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.004104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6490 %
Double Excitation Contribution (+/-): 0.1991 % / 1.1519 %
||T1||/||T2|| : 8.5450
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 | | 0.689209 |
| 3 2 | 1 1 | 9 | | -0.689209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.026600 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.026600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9098 %
Double Excitation Contribution (+/-): 0.1563 % / 0.9339 %
||T1||/||T2|| : 9.5250
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 | | 0.677079 |
| 3 2 | 2 1 | 10 | | 0.677078 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.022756 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.022756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020883
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 : -460.3052433158633221
Iter. 1: Coupled cluster CC3 energy : -460.3132550502775757
Iter. 2: Coupled cluster CC3 energy : -460.3136600804355112
Iter. 3: Coupled cluster CC3 energy : -460.3138374802175008
Iter. 4: Coupled cluster CC3 energy : -460.3138492075307795
Iter. 5: Coupled cluster CC3 energy : -460.3138462135812006
Iter. 6: Coupled cluster CC3 energy : -460.3138460281753055
Iter. 7: Coupled cluster CC3 energy : -460.3138459351687857
Iter. 8: Coupled cluster CC3 energy : -460.3138458352056546
Iter. 9: Coupled cluster CC3 energy : -460.3138458287087929
CC3 energy converged to within 0.10D-07 is -460.313845828709
Final 2-norm of the CC vector function: 5.12253507D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0770220102
Total RSTAR energy: -460.3052433159
Total CC3 energy: -460.3138458287
+--------------------------------------------+
! 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= 0.601930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3898911959 10.6094791323
2 0.5926037509 16.1255683508
3 0.5928109442 16.1312063666
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.923954632788877
@@ 1 2 -459.721242077778129
@@ 1 3 -459.721034884505514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3282 %
Double Excitation Contribution : 5.6718 %
||T1||/||T2|| : 4.0781
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 | | 0.942025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.109933 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053535 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.194245
Printed all double excitations greater than 0.047631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4737 %
Double Excitation Contribution : 34.5263 %
||T1||/||T2|| : 1.3771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.418508 |
| 1 1 | 2 2 | 23 | | 0.571799 |
| 2 2 | 2 1 | 44 | | -0.218189 |
| 3 3 | 2 1 | 54 | | -0.218189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.200687 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.214351 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.241718 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.241718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8946
Printed all single excitations greater than 0.161832
Printed all double excitations greater than 0.117518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4850 %
Double Excitation Contribution : 8.5150 %
||T1||/||T2|| : 3.2778
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 | | 0.670269 |
| 3 3 | 1 1 | 53 | | -0.670269 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.119711 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.060555 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.119711 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | -0.060555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191296
Printed all double excitations greater than 0.058361
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= 0.592811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389909 10.609975
2 0.592741 16.129298
3 0.592851 16.132308
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.720994405653983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3296 %
Double Excitation Contribution : 5.6704 %
||T1||/||T2|| : 4.0786
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 | | 0.942032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.109910 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053536 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.194247
Printed all double excitations greater than 0.047625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8598 %
Double Excitation Contribution : 34.1402 %
||T1||/||T2|| : 1.3889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.416226 |
| 1 1 | 2 2 | 23 | | 0.576307 |
| 2 2 | 2 1 | 44 | | -0.219143 |
| 3 3 | 2 1 | 54 | | -0.219143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.199524 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.214040 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.239688 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.239688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8955
Printed all single excitations greater than 0.162308
Printed all double excitations greater than 0.116859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7014 %
Double Excitation Contribution : 8.2986 %
||T1||/||T2|| : 3.3242
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 | | 0.671009 |
| 3 3 | 1 1 | 53 | | -0.671009 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.116388 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.059286 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.116388 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | -0.059286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057615
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= 0.592741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389910 10.609978
2 0.592742 16.129318
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.721104295253610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3296 %
Double Excitation Contribution : 5.6704 %
||T1||/||T2|| : 4.0786
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 | | 0.942033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.109910 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053536 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.194247
Printed all double excitations greater than 0.047625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8598 %
Double Excitation Contribution : 34.1402 %
||T1||/||T2|| : 1.3889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.416226 |
| 1 1 | 2 2 | 23 | | 0.576307 |
| 2 2 | 2 1 | 44 | | -0.219143 |
| 3 3 | 2 1 | 54 | | -0.219143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.199524 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.214040 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.239688 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.239688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8955
Printed all single excitations greater than 0.162308
Printed all double excitations greater than 0.116859
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390397 10.623255
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390397 10.623232
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.923449212699268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4068 %
Double Excitation Contribution : 5.5932 %
||T1||/||T2|| : 4.1084
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 | | 0.942371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.108574 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053248 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.049043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047300
--------------------------
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= 0.553859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2537541743 6.9050023304
2 0.5473953788 14.8953859663
3 0.5525673964 15.0361237247
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.060091654457608
@@ 1 2 -459.766450449944159
@@ 1 3 -459.761278432330641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1838 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6518 %
||T1||/||T2|| : 11.0234
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 | | 0.939594 |
| 1 1 | 2 2 | 23 | | 0.265396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020817 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024035 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020384 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9824 %
Double Excitation Contribution (+/-): 0.2783 % / 0.7393 %
||T1||/||T2|| : 9.8626
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 | | 0.223404 |
| 2 2 | 1 1 | 43 | | 0.646712 |
| 3 3 | 1 1 | 53 | | 0.646709 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.028981 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.028980 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8425 %
Double Excitation Contribution (+/-): 0.2432 % / 0.9143 %
||T1||/||T2|| : 9.2408
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 | | -0.230025 |
| 1 1 | 2 2 | 23 | | 0.865169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.028466 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.021684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8959
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021518
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= 0.552567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253754 6.905004
2 0.547395 14.895376
3 0.552568 15.036131
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 -459.761278149553618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1838 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6518 %
||T1||/||T2|| : 11.0234
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 | | 0.939594 |
| 1 1 | 2 2 | 23 | | 0.265396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020817 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024035 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020384 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9824 %
Double Excitation Contribution (+/-): 0.2783 % / 0.7393 %
||T1||/||T2|| : 9.8626
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 | | 0.223394 |
| 2 2 | 1 1 | 43 | | 0.646715 |
| 3 3 | 1 1 | 53 | | 0.646711 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.028980 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.028980 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8425 %
Double Excitation Contribution (+/-): 0.2432 % / 0.9144 %
||T1||/||T2|| : 9.2407
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 | | -0.230029 |
| 1 1 | 2 2 | 23 | | 0.865176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.028466 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.021684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8959
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021518
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= 0.547395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253754 6.905010
2 0.547394 14.895337
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.766452244419440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1838 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6518 %
||T1||/||T2|| : 11.0234
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 | | 0.939594 |
| 1 1 | 2 2 | 23 | | 0.265396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020817 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024035 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020384 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9824 %
Double Excitation Contribution (+/-): 0.2783 % / 0.7393 %
||T1||/||T2|| : 9.8626
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 | | 0.223395 |
| 2 2 | 1 1 | 43 | | 0.646715 |
| 3 3 | 1 1 | 53 | | 0.646711 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.028980 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.028980 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020175
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253975 6.911001
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253975 6.911000
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.059871233964941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1943 %
Double Excitation Contribution (+/-): 0.1622 % / 0.6435 %
||T1||/||T2|| : 11.0957
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 | | 0.939607 |
| 1 1 | 2 2 | 23 | | 0.265470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020536 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023825 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020238 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017952
*******************************************************************************
--------------------------
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= 0.547100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097040202 5.7063366646
2 0.4736464550 12.8885756667
3 0.5444680695 14.8157298302
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.104141808487839
@@ 2 2 -459.840199373707605
@@ 2 3 -459.769377759173835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8977 %
Double Excitation Contribution : 9.1023 %
||T1||/||T2|| : 3.1601
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 | | 0.926429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.192561 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.075026 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.064181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7161 %
Double Excitation Contribution : 7.2839 %
||T1||/||T2|| : 3.5678
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 | | 0.915896 |
| 1 2 | 3 1 | 23 | | 0.199955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.142168 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.059486 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.054609 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3146 %
Double Excitation Contribution : 5.6854 %
||T1||/||T2|| : 4.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.945980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.088869 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087117 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047688
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= 0.544468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209710 5.706511
2 0.473648 12.888625
3 0.544470 14.815777
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.769376023160930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8978 %
Double Excitation Contribution : 9.1022 %
||T1||/||T2|| : 3.1601
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 | | 0.926432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.192560 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.075026 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.064180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7178 %
Double Excitation Contribution : 7.2822 %
||T1||/||T2|| : 3.5682
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 | | 0.915906 |
| 1 2 | 3 1 | 23 | | 0.199957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.142144 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.059476 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.054592 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3146 %
Double Excitation Contribution : 5.6854 %
||T1||/||T2|| : 4.0730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.945984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.088867 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087117 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047688
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= 0.473648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209909 5.711907
2 0.473727 12.890767
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.840118849832663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9625 %
Double Excitation Contribution : 9.0375 %
||T1||/||T2|| : 3.1725
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 | | 0.926815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.191470 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.074752 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.064060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190749
Printed all double excitations greater than 0.060125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7737 %
Double Excitation Contribution : 7.2263 %
||T1||/||T2|| : 3.5831
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 | | 0.916236 |
| 1 2 | 3 1 | 23 | | 0.199990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.141089 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.059234 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.054289 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.053763
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210588 5.730379
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210586 5.730341
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.103259654908356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1614 %
Double Excitation Contribution : 8.8386 %
||T1||/||T2|| : 3.2115
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 | | 0.927986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.188112 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.073904 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059459
*******************************************************************************
--------------------------
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= 0.531250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924155304 5.2358929262
2 0.4568958864 12.4327695094
3 0.5284362102 14.3794807470
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.121430298291159
@@ 2 2 -459.856949942286064
@@ 2 3 -459.785409618478695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9523 %
Double Excitation Contribution (+/-): 0.2016 % / 1.8461 %
||T1||/||T2|| : 6.9163
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 | | 0.953908 |
| 1 2 | 2 1 | 22 | | 0.209444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.082883 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.036353 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.4346 % / 1.5635 %
||T1||/||T2|| : 7.0034
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 | | 0.909904 |
| 1 2 | 3 1 | 23 | | 0.295028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.044316 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.070495 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.029049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9745 %
Double Excitation Contribution (+/-): 0.2933 % / 1.7322 %
||T1||/||T2|| : 6.9549
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 | | -0.277356 |
| 1 2 | 3 1 | 23 | | 0.936632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.078528 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033165 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028464
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= 0.528436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192415 5.235886
2 0.456890 12.432604
3 0.528434 14.379428
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.785411546700971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9523 %
Double Excitation Contribution (+/-): 0.2016 % / 1.8461 %
||T1||/||T2|| : 6.9163
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 | | 0.953910 |
| 1 2 | 2 1 | 22 | | 0.209433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.082883 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.036353 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.4346 % / 1.5635 %
||T1||/||T2|| : 7.0034
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 | | 0.909918 |
| 1 2 | 3 1 | 23 | | 0.294995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.044316 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.070496 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.029050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9745 %
Double Excitation Contribution (+/-): 0.2933 % / 1.7322 %
||T1||/||T2|| : 6.9549
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 | | -0.277309 |
| 1 2 | 3 1 | 23 | | 0.936647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.078527 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033166 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028464
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= 0.456890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192570 5.240091
2 0.456953 12.434330
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.856892590312214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9668 %
Double Excitation Contribution (+/-): 0.2004 % / 1.8328 %
||T1||/||T2|| : 6.9414
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 | | 0.954032 |
| 1 2 | 2 1 | 22 | | 0.209264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.082403 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.036235 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.028518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0210 %
Double Excitation Contribution (+/-): 0.4287 % / 1.5503 %
||T1||/||T2|| : 7.0377
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 | | 0.910077 |
| 1 2 | 3 1 | 23 | | 0.294928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.043846 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.069967 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028136
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193087 5.254162
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193087 5.254160
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.120758990955892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0128 %
Double Excitation Contribution (+/-): 0.1969 % / 1.7902 %
||T1||/||T2|| : 7.0230
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 | | 0.954386 |
| 1 2 | 2 1 | 22 | | 0.208802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.080791 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.035809 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028193
*******************************************************************************
--------------------------
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= 0.547100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097040202 5.7063366646
2 0.4736464550 12.8885756667
3 0.5444680695 14.8157298302
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.104141808487839
@@ 3 2 -459.840199373707605
@@ 3 3 -459.769377759173835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8977 %
Double Excitation Contribution : 9.1023 %
||T1||/||T2|| : 3.1601
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 | | 0.926429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.064181 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.192561 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.075026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7161 %
Double Excitation Contribution : 7.2839 %
||T1||/||T2|| : 3.5678
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 | | 0.915896 |
| 1 3 | 3 1 | 27 | | 0.199955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.054609 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.142168 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.059486 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3146 %
Double Excitation Contribution : 5.6854 %
||T1||/||T2|| : 4.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.945980 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.088869 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058101 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047688
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= 0.544468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209710 5.706511
2 0.473648 12.888625
3 0.544470 14.815777
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.769376023160930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8978 %
Double Excitation Contribution : 9.1022 %
||T1||/||T2|| : 3.1601
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 | | 0.926432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.064180 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.192560 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.075026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7178 %
Double Excitation Contribution : 7.2822 %
||T1||/||T2|| : 3.5682
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 | | 0.915906 |
| 1 3 | 3 1 | 27 | | 0.199957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.054592 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.142144 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.059476 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3146 %
Double Excitation Contribution : 5.6854 %
||T1||/||T2|| : 4.0730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.945984 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.088867 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058102 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047688
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= 0.473648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209909 5.711907
2 0.473727 12.890767
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.840118849832663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9625 %
Double Excitation Contribution : 9.0375 %
||T1||/||T2|| : 3.1725
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 | | 0.926815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.064060 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.191470 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.074752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190749
Printed all double excitations greater than 0.060125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7737 %
Double Excitation Contribution : 7.2263 %
||T1||/||T2|| : 3.5831
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 | | 0.916236 |
| 1 3 | 3 1 | 27 | | 0.199990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.054289 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.141089 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.059234 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.053763
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210588 5.730379
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210586 5.730341
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.103259654908356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1614 %
Double Excitation Contribution : 8.8386 %
||T1||/||T2|| : 3.2115
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 | | 0.927986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063660 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.188112 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.073904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059459
*******************************************************************************
--------------------------
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= 0.531250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924155304 5.2358929262
2 0.4568958864 12.4327695094
3 0.5284362102 14.3794807470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.121430298291159
@@ 3 2 -459.856949942286008
@@ 3 3 -459.785409618478695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9523 %
Double Excitation Contribution (+/-): 0.2016 % / 1.8461 %
||T1||/||T2|| : 6.9163
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 | | 0.953908 |
| 1 3 | 2 1 | 26 | | 0.209444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031397 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.082883 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.036353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.4346 % / 1.5635 %
||T1||/||T2|| : 7.0034
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 | | 0.909904 |
| 1 3 | 3 1 | 27 | | 0.295028 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.044316 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.070495 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.029049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9745 %
Double Excitation Contribution (+/-): 0.2933 % / 1.7322 %
||T1||/||T2|| : 6.9549
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 | | -0.277356 |
| 1 3 | 3 1 | 27 | | 0.936632 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.078528 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029509 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028464
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= 0.528436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192415 5.235886
2 0.456890 12.432604
3 0.528434 14.379428
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.785411546700971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9523 %
Double Excitation Contribution (+/-): 0.2016 % / 1.8461 %
||T1||/||T2|| : 6.9163
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 | | 0.953910 |
| 1 3 | 2 1 | 26 | | 0.209433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031397 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.082883 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.036353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0019 %
Double Excitation Contribution (+/-): 0.4346 % / 1.5635 %
||T1||/||T2|| : 7.0034
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 | | 0.909918 |
| 1 3 | 3 1 | 27 | | 0.294995 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.044316 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.070496 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.029050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9745 %
Double Excitation Contribution (+/-): 0.2933 % / 1.7322 %
||T1||/||T2|| : 6.9549
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 | | -0.277309 |
| 1 3 | 3 1 | 27 | | 0.936647 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.078527 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029510 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028464
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= 0.456890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192570 5.240091
2 0.456953 12.434330
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.856892590312214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9668 %
Double Excitation Contribution (+/-): 0.2004 % / 1.8328 %
||T1||/||T2|| : 6.9414
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 | | 0.954032 |
| 1 3 | 2 1 | 26 | | 0.209264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031236 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.082403 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.036235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.028518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0210 %
Double Excitation Contribution (+/-): 0.4287 % / 1.5503 %
||T1||/||T2|| : 7.0377
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 | | 0.910077 |
| 1 3 | 3 1 | 27 | | 0.294928 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.043846 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.069967 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028136
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193087 5.254162
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193087 5.254160
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.120758990955892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0128 %
Double Excitation Contribution (+/-): 0.1969 % / 1.7902 %
||T1||/||T2|| : 7.0230
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 | | 0.954386 |
| 1 3 | 2 1 | 26 | | 0.208802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030793 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.080791 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.035809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028193
*******************************************************************************
--------------------------
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= 0.643065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5925987305 16.1254317372
2 0.5950527076 16.1922078525
3 0.6057950031 16.4845205813
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.721247098238564
@@ 4 2 -459.718793121078363
@@ 4 3 -459.708050825628106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2928 %
Double Excitation Contribution : 13.7072 %
||T1||/||T2|| : 2.5091
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 | | 0.651434 |
| 3 2 | 1 1 | 9 | | 0.651434 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.269812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.185788
Printed all double excitations greater than 0.074046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9743 %
Double Excitation Contribution : 5.0257 %
||T1||/||T2|| : 4.3471
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 | | -0.673183 |
| 3 2 | 1 1 | 9 | | 0.673183 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.046010 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.047432 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046010 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.047432 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.046010 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.046010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.194909
Printed all double excitations greater than 0.044836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7055 %
Double Excitation Contribution : 86.2945 %
||T1||/||T2|| : 0.3985
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 | | 0.206416 |
| 2 3 | 2 1 | 20 | | 0.159844 |
| 3 2 | 1 1 | 9 | | 0.206416 |
| 3 2 | 2 1 | 10 | | 0.159844 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.845818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.074042
Printed all double excitations greater than 0.185790
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= 0.605795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592792 16.130704
2 0.595086 16.193109
3 0.607495 16.530775
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= 0.607495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592785 16.130511
2 0.595085 16.193088
3 0.607418 16.528680
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.706427992290742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0888 %
Double Excitation Contribution : 11.9112 %
||T1||/||T2|| : 2.7195
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 | | 0.657772 |
| 3 2 | 1 1 | 9 | | 0.657772 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.239377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.187711
Printed all double excitations greater than 0.069025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9869 %
Double Excitation Contribution : 5.0131 %
||T1||/||T2|| : 4.3529
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 | | -0.673229 |
| 3 2 | 1 1 | 9 | | 0.673229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.045925 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.047308 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.045925 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.047308 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.045925 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.045925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.194922
Printed all double excitations greater than 0.044780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0539 %
Double Excitation Contribution : 87.9461 %
||T1||/||T2|| : 0.3702
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 | | 0.183066 |
| 2 3 | 2 1 | 20 | | 0.162443 |
| 3 2 | 1 1 | 9 | | 0.183066 |
| 3 2 | 2 1 | 10 | | 0.162443 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.853532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.069437
Printed all double excitations greater than 0.187559
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= 0.595085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592842 16.132056
2 0.595096 16.193378
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.718750120291361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5798 %
Double Excitation Contribution : 11.4202 %
||T1||/||T2|| : 2.7850
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 | | 0.659498 |
| 3 2 | 1 1 | 9 | | 0.659498 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.230391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.188234
Printed all double excitations greater than 0.067588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9897 %
Double Excitation Contribution : 5.0103 %
||T1||/||T2|| : 4.3542
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 | | -0.673239 |
| 3 2 | 1 1 | 9 | | 0.673239 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.045911 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.047275 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.045911 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.047275 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.045911 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.045911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.194925
Printed all double excitations greater than 0.044767
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592850 16.132277
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.720995554992953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5908 %
Double Excitation Contribution : 11.4092 %
||T1||/||T2|| : 2.7866
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 | | 0.659530 |
| 3 2 | 1 1 | 9 | | 0.659530 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.230190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.188245
Printed all double excitations greater than 0.067555
*******************************************************************************
--------------------------
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= 0.618426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5543401441 15.0843626429
2 0.5750736376 15.6485497030
3 0.5973986974 16.2560454826
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.759505684654414
@@ 4 2 -459.738772191062651
@@ 4 3 -459.716447131268751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6523 %
Double Excitation Contribution (+/-): 0.3425 % / 94.0052 %
||T1||/||T2|| : 0.2448
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 | | -0.143544 |
| 2 3 | 2 1 | 20 | | 0.083562 |
| 3 2 | 1 1 | 9 | | 0.143544 |
| 3 2 | 2 1 | 10 | | -0.083562 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.885740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.047549
Printed all double excitations greater than 0.194265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7366 %
Double Excitation Contribution (+/-): 0.2311 % / 1.0323 %
||T1||/||T2|| : 8.8405
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 | | 0.683622 |
| 3 2 | 1 1 | 9 | | 0.683622 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.024228 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2994 %
Double Excitation Contribution (+/-): 0.2677 % / 1.4329 %
||T1||/||T2|| : 7.6028
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 | | 0.685390 |
| 3 2 | 1 1 | 9 | | -0.685390 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.038865 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028236 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026081
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= 0.597399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555420 15.113738
2 0.575090 15.648988
3 0.597431 16.256912
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.716415291693238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9153 %
Double Excitation Contribution (+/-): 0.3429 % / 93.7418 %
||T1||/||T2|| : 0.2507
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 | | -0.147838 |
| 2 3 | 2 1 | 20 | | 0.083878 |
| 3 2 | 1 1 | 9 | | 0.147838 |
| 3 2 | 2 1 | 10 | | -0.083878 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.884057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.048643
Printed all double excitations greater than 0.193995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7382 %
Double Excitation Contribution (+/-): 0.2307 % / 1.0311 %
||T1||/||T2|| : 8.8460
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 | | 0.683626 |
| 3 2 | 1 1 | 9 | | 0.683626 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.024204 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2935 %
Double Excitation Contribution (+/-): 0.2673 % / 1.4391 %
||T1||/||T2|| : 7.5895
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 | | 0.685329 |
| 3 2 | 1 1 | 9 | | -0.685329 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.039779 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028211 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026126
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= 0.575090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556541 15.144257
2 0.575111 15.649561
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.738735044623240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2195 %
Double Excitation Contribution (+/-): 0.3431 % / 93.4375 %
||T1||/||T2|| : 0.2575
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 | | -0.152490 |
| 2 3 | 2 1 | 20 | | 0.084529 |
| 3 2 | 1 1 | 9 | | 0.152490 |
| 3 2 | 2 1 | 10 | | -0.084529 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.882185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.049878
Printed all double excitations greater than 0.193681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7403 %
Double Excitation Contribution (+/-): 0.2302 % / 1.0295 %
||T1||/||T2|| : 8.8536
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 | | 0.683633 |
| 3 2 | 1 1 | 9 | | 0.683633 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.024163 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022447
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557451 15.169004
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557409 15.167879
Converged root to diff. 0.000041 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.756436529000439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4773 %
Double Excitation Contribution (+/-): 0.3432 % / 93.1795 %
||T1||/||T2|| : 0.2632
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 | | -0.156432 |
| 2 3 | 2 1 | 20 | | 0.084887 |
| 3 2 | 1 1 | 9 | | 0.156432 |
| 3 2 | 2 1 | 10 | | -0.084887 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.880605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.050901
Printed all double excitations greater than 0.193414
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0770220102
Total MP2 energy: -460.2840588466
Total CC2 energy: -460.2849291683
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3962600 | 10.78278 | 86969.027 | 97.10 |
| ^1A1 | 2 | 0.6013899 | 16.36465 | 131989.829 | 97.58 |
| ^1A1 | 3 | 0.6077855 | 16.53869 | 133393.506 | 96.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2545384 | 6.92634 | 55864.724 | 99.49 |
| ^3A1 | 2 | 0.5509591 | 14.99236 | 120921.536 | 99.40 |
| ^3A1 | 3 | 0.5558222 | 15.12469 | 121988.863 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2217164 | 6.03321 | 48661.126 | 96.00 |
| ^1B1 | 2 | 0.4795770 | 13.04995 | 105254.991 | 95.89 |
| ^1B1 | 3 | 0.5514220 | 15.00496 | 121023.139 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1999028 | 5.43963 | 43873.592 | 98.99 |
| ^3B1 | 2 | 0.4612377 | 12.55092 | 101229.982 | 98.78 |
| ^3B1 | 3 | 0.5344578 | 14.54334 | 117299.938 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2217164 | 6.03321 | 48661.126 | 96.00 |
| ^1B2 | 2 | 0.4795770 | 13.04995 | 105254.991 | 95.89 |
| ^1B2 | 3 | 0.5514220 | 15.00496 | 121023.139 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1999028 | 5.43963 | 43873.592 | 98.99 |
| ^3B2 | 2 | 0.4612377 | 12.55092 | 101229.982 | 98.78 |
| ^3B2 | 3 | 0.5344578 | 14.54334 | 117299.938 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6013896 | 16.36464 | 131989.762 | 97.18 |
| ^1A2 | 2 | 0.6031327 | 16.41208 | 132372.332 | 97.30 |
| ^1A2 | 3 | 0.6507352 | 17.70740 | 142819.856 | 97.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5805283 | 15.79698 | 127411.234 | 99.24 |
| ^3A2 | 2 | 0.6051321 | 16.46648 | 132811.137 | 99.12 |
| ^3A2 | 3 | 0.6234541 | 16.96505 | 136832.355 | 99.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8886691223
2 ^1A1 -459.6835392533
3 ^1A1 -459.6771436296
1 ^3A1 -460.0303907543
2 ^3A1 -459.7339701040
3 ^3A1 -459.7291070071
1 ^1B1 -460.0632127645
2 ^1B1 -459.8053521391
3 ^1B1 -459.7335071677
1 ^3B1 -460.0850263727
2 ^3B1 -459.8236914277
3 ^3B1 -459.7504713205
1 ^1B2 -460.0632127645
2 ^1B2 -459.8053521391
3 ^1B2 -459.7335071677
1 ^3B2 -460.0850263727
2 ^3B2 -459.8236914277
3 ^3B2 -459.7504713205
1 ^1A2 -459.6835395562
2 ^1A2 -459.6817964420
3 ^1A2 -459.6341940180
1 ^3A2 -459.7044008670
2 ^3A2 -459.6797970993
3 ^3A2 -459.6614750781
Total SCF energy: -460.0770220102
Total RSTAR energy: -460.2849291683
Total CCSD energy: -460.3052433159
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3937650 | 10.71489 | 86421.423 | 95.22 |
| ^1A1 | 2 | 0.5956870 | 16.20947 | 130738.182 | 96.17 |
| ^1A1 | 3 | 0.6019298 | 16.37934 | 132108.317 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2533464 | 6.89391 | 55603.115 | 99.28 |
| ^3A1 | 2 | 0.5483660 | 14.92180 | 120352.418 | 99.15 |
| ^3A1 | 3 | 0.5538594 | 15.07128 | 121558.085 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2152325 | 5.85677 | 47238.068 | 92.76 |
| ^1B1 | 2 | 0.4768000 | 12.97439 | 104645.500 | 94.27 |
| ^1B1 | 3 | 0.5470999 | 14.88735 | 120074.553 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1961917 | 5.33865 | 43059.111 | 98.36 |
| ^3B1 | 2 | 0.4591734 | 12.49474 | 100776.914 | 98.49 |
| ^3B1 | 3 | 0.5312502 | 14.45605 | 116595.945 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2152325 | 5.85677 | 47238.068 | 92.76 |
| ^1B2 | 2 | 0.4768000 | 12.97439 | 104645.500 | 94.27 |
| ^1B2 | 3 | 0.5470999 | 14.88735 | 120074.553 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1961917 | 5.33865 | 43059.111 | 98.36 |
| ^3B2 | 2 | 0.4591734 | 12.49474 | 100776.914 | 98.49 |
| ^3B2 | 3 | 0.5312502 | 14.45605 | 116595.945 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5956871 | 16.20947 | 130738.199 | 95.56 |
| ^1A2 | 2 | 0.5969387 | 16.24353 | 131012.892 | 95.77 |
| ^1A2 | 3 | 0.6430653 | 17.49870 | 141136.525 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5765684 | 15.68922 | 126542.129 | 98.95 |
| ^3A2 | 2 | 0.5983029 | 16.28065 | 131312.304 | 98.65 |
| ^3A2 | 3 | 0.6184258 | 16.82822 | 135728.765 | 98.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9114783359
2 ^1A1 -459.7095563246
3 ^1A1 -459.7033135262
1 ^3A1 -460.0518968824
2 ^3A1 -459.7568773480
3 ^3A1 -459.7513839223
1 ^1B1 -460.0900108411
2 ^1B1 -459.8284433304
3 ^1B1 -459.7581433942
1 ^3B1 -460.1090515665
2 ^3B1 -459.8460699060
3 ^3B1 -459.7739930983
1 ^1B2 -460.0900108411
2 ^1B2 -459.8284433304
3 ^1B2 -459.7581433942
1 ^3B2 -460.1090515665
2 ^3B2 -459.8460699060
3 ^3B2 -459.7739930983
1 ^1A2 -459.7095562474
2 ^1A2 -459.7083046508
3 ^1A2 -459.6621779858
1 ^3A2 -459.7286749463
2 ^3A2 -459.7069404298
3 ^3A2 -459.6868175547
Total SCF energy: -460.0770220102
Total RSTAR energy: -460.3052433159
Total CC3 energy: -460.3138458287
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3903966 | 10.62323 | 85682.153 | 94.41 |
| ^1A1 | 2 | 0.5927415 | 16.12932 | 130091.728 | 65.86 |
| ^1A1 | 3 | 0.5928514 | 16.13231 | 130115.846 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2539746 | 6.91100 | 55740.980 | 99.19 |
| ^3A1 | 2 | 0.5473936 | 14.89534 | 120139.004 | 98.98 |
| ^3A1 | 3 | 0.5525677 | 15.03613 | 121274.587 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2105862 | 5.73034 | 46218.322 | 91.16 |
| ^1B1 | 2 | 0.4737270 | 12.89077 | 103971.053 | 92.77 |
| ^1B1 | 3 | 0.5444698 | 14.81578 | 119497.309 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1930868 | 5.25416 | 42377.662 | 98.01 |
| ^3B1 | 2 | 0.4569532 | 12.43433 | 100289.643 | 98.02 |
| ^3B1 | 3 | 0.5284343 | 14.37943 | 115977.918 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2105862 | 5.73034 | 46218.322 | 91.16 |
| ^1B2 | 2 | 0.4737270 | 12.89077 | 103971.053 | 92.77 |
| ^1B2 | 3 | 0.5444698 | 14.81578 | 119497.309 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1930868 | 5.25416 | 42377.662 | 98.01 |
| ^3B2 | 2 | 0.4569532 | 12.43433 | 100289.643 | 98.02 |
| ^3B2 | 3 | 0.5284343 | 14.37943 | 115977.918 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5928503 | 16.13228 | 130115.594 | 88.59 |
| ^1A2 | 2 | 0.5950957 | 16.19338 | 130608.410 | 94.99 |
| ^1A2 | 3 | 0.6074178 | 16.52868 | 133312.805 | 12.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5574093 | 15.16788 | 122337.199 | 6.48 |
| ^3A2 | 2 | 0.5751108 | 15.64956 | 126222.226 | 98.74 |
| ^3A2 | 3 | 0.5974305 | 16.25691 | 131120.846 | 98.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9234492127
2 ^1A1 -459.7211042953
3 ^1A1 -459.7209944057
1 ^3A1 -460.0598712340
2 ^3A1 -459.7664522444
3 ^3A1 -459.7612781496
1 ^1B1 -460.1032596549
2 ^1B1 -459.8401188498
3 ^1B1 -459.7693760232
1 ^3B1 -460.1207589910
2 ^3B1 -459.8568925903
3 ^3B1 -459.7854115467
1 ^1B2 -460.1032596549
2 ^1B2 -459.8401188498
3 ^1B2 -459.7693760232
1 ^3B2 -460.1207589910
2 ^3B2 -459.8568925903
3 ^3B2 -459.7854115467
1 ^1A2 -459.7209955550
2 ^1A2 -459.7187501203
3 ^1A2 -459.7064279923
1 ^3A2 -459.7564365290
2 ^3A2 -459.7387350446
3 ^3A2 -459.7164152917
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1231.251 339.544
Date and time (Linux) : Thu Jan 16 08:45:12 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 minutes 32 seconds
Total wall time used in DALTON: 5 minutes 40 seconds
Date and time (Linux) : Thu Jan 16 08:45:12 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink