loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8351 lines
340 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 10:01:21 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
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.08684119 Isotope 1
1 : 0.00000000 0.00000000 -3.01315881 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 -3.0131588108
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.636156 0.000000 1.000000 0.000000
IC 2.636156 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 191710.58 MHz ( 6.394777 cm-1)
@ Nuclear repulsion energy : 5.483870967742 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 -1.53685859 -3.90630466 -13.03002979
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254777 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 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
-104.884266 -10.684178 -8.072377 -2.420398 -0.672304
-0.320061 -0.222224 -0.179212 -0.021129
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 10:01:21 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
-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 -459.991842454 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004041
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.052287880 2.44D-01 -6.04D-02 5 2 2 0
Virial theorem: -V/T = 1.999966
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.056409351 7.02D-02 -4.12D-03 5 2 2 0
Virial theorem: -V/T = 2.001099
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.056889541 1.87D-02 -4.80D-04 5 2 2 0
Virial theorem: -V/T = 2.000763
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.056961939 5.00D-03 -7.24D-05 5 2 2 0
Virial theorem: -V/T = 2.000793
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.056967239 1.36D-03 -5.30D-06 5 2 2 0
Virial theorem: -V/T = 2.000797
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.056967500 1.50D-04 -2.61D-07 5 2 2 0
Virial theorem: -V/T = 2.000800
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.056967504 3.39D-05 -3.69D-09 5 2 2 0
Virial theorem: -V/T = 2.000800
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.056967504 4.61D-06 -1.63D-10 5 2 2 0
Virial theorem: -V/T = 2.000800
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.056967504 7.19D-07 -2.16D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.056967503852 7.19D-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 -104.86169212 -10.57981521 -8.04633796 -1.07069403 -0.54857205
0.04009788 0.30746985 0.37035431 0.49789055 0.66565076
0.78888449 1.32046692 1.46458382 1.77925483 1.92506724
2.23380512 2.23941528 2.38260032 2.83627707 3.41727899
4.10619540 4.36112614 4.68886652 4.86085630 5.62162073
2 B1 -8.04464187 -0.46778321 0.43497355 0.56988470 0.95136663
1.73388928 2.25215376 2.39859650 2.41521830 3.74384694
3.97641127 4.35962148
3 B2 -8.04464187 -0.46778321 0.43497355 0.56988470 0.95136663
1.73388928 2.25215376 2.39859650 2.41521830 3.74384694
3.97641127 4.35962148
4 A2 0.66565076 2.23941528 2.38260032 3.41727899
E(LUMO) : 0.04009788 au (symmetry 1)
- E(HOMO) : -0.46778321 au (symmetry 3)
------------------------------------------
gap : 0.50788109 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.056967503852
@ Nuclear repulsion: 5.483870967742
@ Electronic energy: -465.540838471594
@ Final gradient norm: 0.000000719278
Date and time (Linux) : Thu Jan 16 10:01:21 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 -0.0001 -0.0005 0.1735 0.5608 0.6320 0.0697
2 H :s -0.0000 -0.0003 0.0004 -0.0269 -0.0031 -0.1974 -1.7530
3 H :s -0.0000 -0.0004 0.0000 -0.0502 -0.0774 0.9140 1.5329
4 H :pz -0.0000 -0.0001 -0.0001 0.0050 0.0060 -0.0123 -0.0062
5 H :pz -0.0000 -0.0003 0.0001 0.0139 0.0345 -0.0105 0.0268
6 H :dxx 0.0000 0.0000 -0.0000 0.0000 -0.0016 0.0101 0.0723
7 H :dyy 0.0000 0.0000 -0.0000 0.0000 -0.0016 0.0101 0.0723
8 H :dzz -0.0000 -0.0001 -0.0000 0.0021 0.0014 0.0096 0.0747
9 Cl :s 1.0000 0.0006 0.0002 -0.0014 0.0014 0.0088 0.0044
10 Cl :s -0.0001 -0.9947 0.0043 -0.0130 0.0039 0.0508 0.0464
11 Cl :s -0.0004 0.0118 -0.0018 0.9386 -0.1813 -0.1249 0.0824
12 Cl :s 0.0000 -0.0046 -0.0011 0.0045 0.0018 0.0654 -0.2113
13 Cl :s 0.0002 0.0023 0.0007 0.0047 -0.1063 -0.7908 0.4228
14 Cl :pz -0.0000 0.0042 1.0063 -0.0004 0.0061 -0.1232 0.0632
15 Cl :pz 0.0001 0.0017 0.0243 -0.0291 -0.7259 0.1328 0.0318
16 Cl :pz 0.0000 0.0000 -0.0084 0.0054 0.0039 0.1790 -0.0939
17 Cl :pz -0.0000 -0.0011 -0.0111 0.0074 0.0376 0.6567 -0.1261
18 Cl :dxx 0.0001 -0.0012 0.0004 0.0012 -0.0070 -0.0011 -0.0188
19 Cl :dyy 0.0001 -0.0012 0.0004 0.0012 -0.0070 -0.0011 -0.0188
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0050 0.0156 0.0244 -0.0692
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0017 -0.0021 0.0548 -0.0936
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0017 -0.0021 0.0548 -0.0936
23 Cl :dzz 0.0000 -0.0016 0.0001 0.0057 0.0310 0.0839 -0.2422
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0013 0.0029 0.0207 -0.0116
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0013 0.0029 0.0207 -0.0116
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0008 -0.0037 0.0195 -0.0101
Orbital 8 9 10 11 12 13 14
1 H :s 0.0847 0.2542 -0.0000 -0.2432 1.4219 0.6829 -4.7987
2 H :s -0.3615 0.1080 0.0000 1.1109 -0.6216 -0.3488 5.1984
3 H :s 0.6351 -1.6727 0.0000 -0.2625 0.7901 -0.3784 1.3952
4 H :pz -0.0021 0.0313 0.0000 0.0221 -0.1179 -0.0239 -0.0543
5 H :pz -0.0791 -0.1800 0.0000 -0.5175 1.6405 0.3491 0.2347
6 H :dxx 0.0143 -0.0082 -0.0047 -0.0460 0.0723 0.0314 -0.3007
7 H :dyy 0.0143 -0.0082 0.0047 -0.0460 0.0723 0.0314 -0.3007
8 H :dzz 0.0131 0.0013 -0.0000 -0.0418 0.0762 0.0567 -0.3912
9 Cl :s 0.0198 -0.0452 0.0000 0.0035 0.0090 0.2219 -0.0059
10 Cl :s 0.0466 -0.2642 0.0000 0.0072 -0.0255 1.8574 -0.0511
11 Cl :s 0.3614 -0.6691 0.0000 0.0491 -0.3706 4.9965 -0.1708
12 Cl :s 1.3436 -0.8594 -0.0000 0.2975 0.8214 -2.5012 0.2276
13 Cl :s -5.8757 4.9191 -0.0000 -1.1305 -4.0919 4.1451 -0.8574
14 Cl :pz 0.4705 1.1868 0.0000 -0.6687 0.0586 -0.4250 -2.6021
15 Cl :pz 1.9020 4.6582 -0.0000 -2.4454 0.5466 -1.2098 -8.2067
16 Cl :pz -0.6585 -1.6544 -0.0000 0.9500 -0.0416 0.6789 4.0434
17 Cl :pz -1.1759 -3.7812 0.0000 1.5359 0.9339 0.5371 3.9854
18 Cl :dxx 0.2159 -0.1058 -0.0821 0.1003 0.1607 -0.4729 0.0565
19 Cl :dyy 0.2159 -0.1058 0.0821 0.1003 0.1607 -0.4729 0.0565
20 Cl :dzz 0.2119 -0.1510 -0.0000 -0.0691 0.0863 -0.4455 -0.0456
21 Cl :dxx 0.9858 -0.6664 -0.4463 0.4232 0.8875 -1.7343 0.1812
22 Cl :dyy 0.9858 -0.6664 0.4463 0.4232 0.8875 -1.7343 0.1812
23 Cl :dzz 1.0102 -0.7046 0.0000 -0.1552 0.0188 -1.9165 0.0783
24 Cl :fxxz -0.0725 -0.1739 0.0025 0.1145 0.0143 0.0988 0.4275
25 Cl :fyyz -0.0725 -0.1739 -0.0025 0.1145 0.0143 0.0988 0.4275
26 Cl :fzzz -0.0763 -0.1798 -0.0000 0.0918 0.0045 0.0844 0.5376
Orbital 15
1 H :s -4.7450
2 H :s 6.0851
3 H :s 0.9527
4 H :pz -0.0487
5 H :pz 1.2532
6 H :dxx -0.3182
7 H :dyy -0.3182
8 H :dzz -0.3084
9 Cl :s 0.0396
10 Cl :s 0.3290
11 Cl :s 0.8710
12 Cl :s -0.5547
13 Cl :s 0.8954
14 Cl :pz 3.6996
15 Cl :pz 12.0472
16 Cl :pz -5.6164
17 Cl :pz -4.8086
18 Cl :dxx -0.0457
19 Cl :dyy -0.0457
20 Cl :dzz -0.1541
21 Cl :dxx -0.3210
22 Cl :dyy -0.3210
23 Cl :dzz -0.9463
24 Cl :fxxz -0.5989
25 Cl :fyyz -0.5989
26 Cl :fzzz -0.6408
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0020 0.0040 0.0427 -0.0838 0.0197 0.0137
2 H :px 0.0000 -0.0185 -0.0695 -0.5190 1.0257 -0.0436 0.1110
3 H :dxz 0.0000 -0.0028 0.0003 -0.0024 -0.0162 0.0115 0.0759
4 Cl :px 1.0057 0.0100 1.2804 -0.1793 0.1518 3.8584 -0.0206
5 Cl :px 0.0171 -0.9414 5.0390 -0.6372 0.5097 12.1800 -0.0790
6 Cl :px -0.0084 -0.0152 -1.7939 0.2518 -0.2112 -5.9586 0.0313
7 Cl :px -0.0082 -0.0437 -3.3564 0.5516 -0.5705 -5.3750 -0.0003
8 Cl :dxz -0.0005 0.0021 0.0061 0.1342 0.1372 0.0078 -1.1264
9 Cl :dxz 0.0002 0.0083 0.0420 0.6453 0.6664 -0.0122 0.8533
10 Cl :fxxx -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590
11 Cl :fxyy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590
12 Cl :fxzz -0.0012 -0.0053 -0.1990 0.0216 -0.0001 -0.7076 0.2611
Orbital 8 9 10 11 12
1 H :px -0.0439 0.0000 0.8142 -0.9969 0.1054
2 H :px 0.3067 -0.0000 -0.3168 0.8053 -0.0534
3 H :dxz -0.2588 -0.0000 0.7524 0.7059 -0.0019
4 Cl :px 0.1791 0.0000 -0.3324 -0.3837 -2.9885
5 Cl :px 0.6265 0.0000 -1.0298 -1.4400 -12.3637
6 Cl :px -0.2617 -0.0000 0.5347 0.5448 3.7724
7 Cl :px -0.3610 -0.0000 0.4824 0.4349 5.0058
8 Cl :dxz -0.5248 -0.0000 -0.1059 -0.1522 -0.0013
9 Cl :dxz 0.4212 0.0000 0.2086 0.3919 -0.0048
10 Cl :fxxx 0.0969 -0.2041 0.1001 0.1575 1.0667
11 Cl :fxyy 0.0969 0.6124 0.1001 0.1575 1.0667
12 Cl :fxzz -0.5640 -0.0000 -0.1731 -0.1151 1.0639
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0020 0.0040 0.0427 -0.0838 0.0197 0.0137
2 H :py 0.0000 -0.0185 -0.0695 -0.5190 1.0257 -0.0436 0.1110
3 H :dyz 0.0000 -0.0028 0.0003 -0.0024 -0.0162 0.0115 0.0759
4 Cl :py 1.0057 0.0100 1.2804 -0.1793 0.1518 3.8584 -0.0206
5 Cl :py 0.0171 -0.9414 5.0390 -0.6372 0.5097 12.1800 -0.0790
6 Cl :py -0.0084 -0.0152 -1.7939 0.2518 -0.2112 -5.9586 0.0313
7 Cl :py -0.0082 -0.0437 -3.3564 0.5516 -0.5705 -5.3750 -0.0003
8 Cl :dyz -0.0005 0.0021 0.0061 0.1342 0.1372 0.0078 -1.1264
9 Cl :dyz 0.0002 0.0083 0.0420 0.6453 0.6664 -0.0122 0.8533
10 Cl :fxxy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590
11 Cl :fyyy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590
12 Cl :fyzz -0.0012 -0.0053 -0.1990 0.0216 -0.0001 -0.7076 0.2611
Orbital 8 9 10 11 12
1 H :py -0.0439 0.0000 0.8142 -0.9969 0.1054
2 H :py 0.3067 -0.0000 -0.3168 0.8053 -0.0534
3 H :dyz -0.2588 -0.0000 0.7524 0.7059 -0.0019
4 Cl :py 0.1791 0.0000 -0.3324 -0.3837 -2.9885
5 Cl :py 0.6265 0.0000 -1.0298 -1.4400 -12.3637
6 Cl :py -0.2617 -0.0000 0.5347 0.5448 3.7724
7 Cl :py -0.3610 -0.0000 0.4824 0.4349 5.0058
8 Cl :dyz -0.5248 0.0000 -0.1059 -0.1522 -0.0013
9 Cl :dyz 0.4212 -0.0000 0.2086 0.3919 -0.0048
10 Cl :fxxy 0.0969 0.6124 0.1001 0.1575 1.0667
11 Cl :fyyy 0.0969 -0.2041 0.1001 0.1575 1.0667
12 Cl :fyzz -0.5640 0.0000 -0.1731 -0.1151 1.0639
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0094 0.0444 -0.1169 0.9950
2 Cl :dxy 0.1643 -1.2330 -0.0374 0.0849
3 Cl :dxy 0.8927 0.8652 0.0382 -0.1133
4 Cl :fxyz -0.0050 -0.0205 0.9869 0.1673
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 10:01:21 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.3072300135859223
Iter. 1: Coupled cluster CC2 energy : -460.3072065879097750
Iter. 2: Coupled cluster CC2 energy : -460.3084495381627335
Iter. 3: Coupled cluster CC2 energy : -460.3085855604398944
Iter. 4: Coupled cluster CC2 energy : -460.3085643666628926
Iter. 5: Coupled cluster CC2 energy : -460.3085625883639409
Iter. 6: Coupled cluster CC2 energy : -460.3085644517184392
Iter. 7: Coupled cluster CC2 energy : -460.3085643992449150
Iter. 8: Coupled cluster CC2 energy : -460.3085643417903157
Iter. 9: Coupled cluster CC2 energy : -460.3085643549812289
Iter. 10: Coupled cluster CC2 energy : -460.3085643552668103
CC2 energy converged to within 0.10D-07 is -460.308564355267
Final 2-norm of the CC vector function: 1.79069370D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0569675039
Total MP2 energy: -460.3072300136
Total CC2 energy: -460.3085643553
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3671106109 9.9895878819
2 0.5978308757 16.2678056505
3 0.5978366571 16.2679629724
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.941453744325486
@@ 1 2 -459.710733479594410
@@ 1 3 -459.710727698119001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0563 %
Double Excitation Contribution : 2.9437 %
||T1||/||T2|| : 5.7420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.960216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.061622 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.037169 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.044800 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.036257 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.036256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6274 %
Double Excitation Contribution : 3.3726 %
||T1||/||T2|| : 5.3526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.875826 |
| 1 1 | 3 5 | 87 | | -0.261963 |
| 3 3 | 2 2 | 137 | | 0.205794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.038844 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.071382 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.038494 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.040746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4313 %
Double Excitation Contribution : 2.5687 %
||T1||/||T2|| : 6.1588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.686645 |
| 3 3 | 1 2 | 136 | | -0.689285 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.038309 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.038834 |
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041143 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032054
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2085997561 5.6762881087
2 0.5472685293 14.8919342175
3 0.5489366554 14.9373262378
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.099964599191708
@@ 1 2 -459.761295825940806
@@ 1 3 -459.759627699837552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5172 %
Double Excitation Contribution (+/-): 0.1283 % / 0.3545 %
||T1||/||T2|| : 14.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.953388 |
| 1 1 | 2 5 | 86 | | -0.234964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015711 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.015990 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.015415 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.015415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2859 %
Double Excitation Contribution (+/-): 0.1923 % / 0.5219 %
||T1||/||T2|| : 11.7910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.207907 |
| 1 1 | 2 5 | 86 | | 0.803094 |
| 2 2 | 1 2 | 116 | | -0.322935 |
| 3 3 | 1 2 | 136 | | -0.322923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.018191 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.019004 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.019000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3856 %
Double Excitation Contribution (+/-): 0.2274 % / 0.3870 %
||T1||/||T2|| : 12.7187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.524954 |
| 2 2 | 1 2 | 116 | | 0.574345 |
| 3 3 | 1 2 | 136 | | 0.574332 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.016316 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.016310 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.020730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015676
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1908241731 5.1925898921
2 0.4800101066 13.0617394347
3 0.5462828747 14.8651131904
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.117740182117302
@@ 2 2 -459.828554248689954
@@ 2 3 -459.762281480579986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5077 %
Double Excitation Contribution : 4.4923 %
||T1||/||T2|| : 4.6109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.958845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.045020 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.123481 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.047921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3249 %
Double Excitation Contribution : 4.6751 %
||T1||/||T2|| : 4.5155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.941107 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.118648 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074042 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.054582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6428 %
Double Excitation Contribution : 3.3572 %
||T1||/||T2|| : 5.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.964037 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.038634 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.040541 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.068116 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048735 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.037198 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.037198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036645
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1706753241 4.6443118195
2 0.4638442516 12.6218441426
3 0.5293071639 14.4031806006
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.137889031157613
@@ 2 2 -459.844720103712405
@@ 2 3 -459.779257191415581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8912 %
Double Excitation Contribution (+/-): 0.2109 % / 0.8978 %
||T1||/||T2|| : 9.4440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.969379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025558 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.051321 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.022520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6081 %
Double Excitation Contribution (+/-): 0.4290 % / 0.9628 %
||T1||/||T2|| : 8.4170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.920108 |
| 1 2 | 3 2 | 74 | | -0.292098 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.045783 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.054129 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026992 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8917 %
Double Excitation Contribution (+/-): 0.3279 % / 0.7804 %
||T1||/||T2|| : 9.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.264152 |
| 1 2 | 3 2 | 74 | | 0.947178 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.023020 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.027800 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.025500 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025913 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021055
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1908241731 5.1925898921
2 0.4800101066 13.0617394347
3 0.5462828747 14.8651131904
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.117740182117302
@@ 3 2 -459.828554248689954
@@ 3 3 -459.762281480579986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5077 %
Double Excitation Contribution : 4.4923 %
||T1||/||T2|| : 4.6109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.958845 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.123481 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.047921 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.045020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3249 %
Double Excitation Contribution : 4.6751 %
||T1||/||T2|| : 4.5155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.941107 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.054582 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074042 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.118648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6428 %
Double Excitation Contribution : 3.3572 %
||T1||/||T2|| : 5.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.964037 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.037198 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.038634 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.037198 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.040541 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048735 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.068116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036645
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1706753241 4.6443118195
2 0.4638442516 12.6218441426
3 0.5293071639 14.4031806006
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.137889031157613
@@ 3 2 -459.844720103712405
@@ 3 3 -459.779257191415581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8912 %
Double Excitation Contribution (+/-): 0.2109 % / 0.8978 %
||T1||/||T2|| : 9.4440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.969379 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.051321 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.022520 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6081 %
Double Excitation Contribution (+/-): 0.4290 % / 0.9628 %
||T1||/||T2|| : 8.4170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.920108 |
| 1 3 | 3 2 | 82 | | -0.292098 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025847 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026992 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.045783 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.054129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8917 %
Double Excitation Contribution (+/-): 0.3279 % / 0.7804 %
||T1||/||T2|| : 9.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.264152 |
| 1 3 | 3 2 | 82 | | 0.947178 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.023020 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.027800 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.025500 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023679 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021055
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5978360195 16.2679456221
2 0.5995002964 16.3132328988
3 0.6526933597 17.7606897809
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.710728335732654
@@ 4 2 -459.709064058886554
@@ 4 3 -459.655870995609803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0249 %
Double Excitation Contribution : 2.9751 %
||T1||/||T2|| : 5.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686561 |
| 3 2 | 1 2 | 31 | | 0.686561 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044441 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.038506 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037819 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.038506 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044441 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1390 %
Double Excitation Contribution : 2.8610 %
||T1||/||T2|| : 5.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.681139 |
| 3 2 | 1 2 | 31 | | 0.681139 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035640 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.038559 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035640 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.038559 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035640 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2094 %
Double Excitation Contribution : 2.7906 %
||T1||/||T2|| : 5.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.677824 |
| 3 2 | 2 2 | 32 | | -0.677824 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009895 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.007253 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009895 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010978 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.007253 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010978 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.008412 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.010090 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.031468 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.014169 |
| 1 2 3 1 | 4 2 2 4 | 83 32 | 3183 | -0.006719 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031468 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006719 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.013086 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.013086 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.011235 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031468 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006719 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.013086 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.008412 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.011235 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.010090 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.031468 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.014169 |
| 3 1 1 2 | 2 20 4 2 | 32 91 | 9032 | -0.006719 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.013086 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.024086 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.008239 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | 5482 | 0.007298 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.024086 |
| 1 1 3 2 | 19 9 1 2 | 77 80 | 7977 | 0.007313 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.024086 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.008239 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.008239 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.024086 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.008239 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | 8382 | 0.007298 |
| 1 1 3 2 | 14 14 1 2 | 72 85 | 8472 | -0.007313 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | 8976 | 0.007298 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | 8997 | -0.007298 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.017384 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | -0.009054 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.017384 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.009553 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.029683 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.015279 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.009322 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | -0.007463 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | 14637 | 0.010859 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | -0.009870 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | 0.007419 |
| 4 1 1 1 | 1 3 2 5 | 5 87 | 15165 | -0.008410 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010859 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.007571 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009665 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.016231 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.010889 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.007168 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.007571 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.011132 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.009772 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.007109 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.008013 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.017384 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.007571 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.007504 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009665 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.007560 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.024379 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.009322 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008360 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.007356 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010859 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.032226 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.014617 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.009991 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.010077 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.010859 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.007504 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009665 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.007560 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | 0.009054 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.017384 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.009553 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.029683 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009665 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.016231 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.010889 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.007168 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.007571 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.015279 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.009322 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | 0.007463 |
| 4 3 1 3 | 1 1 5 1 | 17 126 | 17517 | -0.010859 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.032226 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.014617 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.009991 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010859 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.024379 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.009322 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008360 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.007356 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010859 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.011132 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.009772 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | -0.007419 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.007109 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.008013 |
| 3 3 2 3 | 5 10 1 1 | 25 135 | 18065 | 0.008410 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.010859 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | 0.009870 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.010077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.006682
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5773137041 15.7095050111
2 0.6015382562 16.3686886068
3 0.6256941202 17.0260031034
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.731250651198650
@@ 4 2 -459.707026099053621
@@ 4 3 -459.682870235040468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1834 %
Double Excitation Contribution (+/-): 0.2258 % / 0.5907 %
||T1||/||T2|| : 11.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685586 |
| 3 2 | 1 2 | 31 | | 0.685586 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.018724 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.018724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0563 %
Double Excitation Contribution (+/-): 0.2360 % / 0.7078 %
||T1||/||T2|| : 10.2451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.689735 |
| 3 2 | 1 2 | 31 | | 0.689735 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021447 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.019531 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.019531 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2414 %
Double Excitation Contribution (+/-): 0.2081 % / 0.5505 %
||T1||/||T2|| : 11.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.677937 |
| 3 2 | 2 2 | 32 | | -0.677937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004831 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.003617 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004831 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005454 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.003617 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005454 |
| 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004211 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.003978 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008994 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | (-) 3177 | 0.003718 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.006186 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014721 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.008831 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006004 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.005716 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.006186 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014721 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006004 |
| 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004211 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.003978 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.008831 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.005716 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008994 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | (-) 8432 | -0.003718 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.005817 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | 0.004352 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | -0.004197 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.012151 |
| 1 1 3 2 | 19 9 1 2 | 77 80 | (-) 7977 | 0.003634 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.005817 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004180 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.010920 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.012151 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.003724 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.003994 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004180 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | 0.003716 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | -0.004197 |
| 1 1 3 2 | 14 14 1 2 | 72 85 | (-) 8472 | -0.003634 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | 0.003716 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | -0.003930 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | 0.004352 |
| 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | 0.004341 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006717 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008641 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | 0.004704 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.017078 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.013634 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.007220 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | -0.004151 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.003892 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | 0.003605 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (-) 14637 | -0.005434 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | 0.003543 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | -0.003765 |
| 4 1 1 1 | 1 3 2 5 | 5 87 | (-) 15165 | 0.004105 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004296 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007373 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.007580 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005571 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005110 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.003513 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | -0.003779 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | 0.005342 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.003784 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.003601 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.003976 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.006078 |
| 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | 0.003570 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.003628 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012054 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | -0.003575 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | 0.003588 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | (-) 14617 | 0.003968 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.009452 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.014735 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004557 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006693 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.004590 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | (-) 15212 | -0.003770 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.003601 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004296 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.003628 |
| 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | 0.004341 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006717 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008641 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | 0.004704 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.017078 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.013634 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.003976 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007373 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.007580 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005571 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005110 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.003513 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | 0.003779 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.006078 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.007220 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | -0.004151 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | 0.003605 |
| 4 3 1 3 | 1 1 5 1 | 17 126 | (-) 17517 | -0.005434 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.009452 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.014735 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004557 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006693 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.004590 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012054 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | -0.003575 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | 0.003588 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | (-) 17537 | 0.003968 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | -0.003570 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | 0.005342 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.003892 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.003784 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | -0.003765 |
| 3 3 2 3 | 5 10 1 1 | 25 135 | (-) 18065 | 0.004105 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | 0.003543 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | (-) 18092 | -0.003770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.003484
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3085643552668103
Iter. 1: Coupled cluster CCSD energy : -460.3215252077870332
Iter. 2: Coupled cluster CCSD energy : -460.3274972846448918
Iter. 3: Coupled cluster CCSD energy : -460.3273579031648524
Iter. 4: Coupled cluster CCSD energy : -460.3274052459998984
Iter. 5: Coupled cluster CCSD energy : -460.3274161359551613
Iter. 6: Coupled cluster CCSD energy : -460.3274167341908765
Iter. 7: Coupled cluster CCSD energy : -460.3274166379593453
Iter. 8: Coupled cluster CCSD energy : -460.3274169742742288
Iter. 9: Coupled cluster CCSD energy : -460.3274168772476287
Iter. 10: Coupled cluster CCSD energy : -460.3274168575238150
Iter. 11: Coupled cluster CCSD energy : -460.3274168519863565
CCSD energy converged to within 0.10D-07 is -460.327416851986
Final 2-norm of the CC vector function: 4.25805113D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0569675039
Total RSTAR energy: -460.3085643553
Total CCSD energy: -460.3274168520
+--------------------------------------------+
! 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: 22660
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 0.3651073766 9.9350771019
2 0.5890865818 16.0298613100
3 0.5923501131 16.1186665140
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.962309475409313
@@ 1 2 -459.738330270197935
@@ 1 3 -459.735066738900116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8371 %
Double Excitation Contribution : 5.1629 %
||T1||/||T2|| : 4.2859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.945410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.115086 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.045826 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6006 %
Double Excitation Contribution : 15.3994 %
||T1||/||T2|| : 2.3439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.295414 |
| 1 1 | 2 5 | 86 | | 0.771737 |
| 1 1 | 3 5 | 87 | | -0.212809 |
| 2 2 | 2 2 | 117 | | 0.219489 |
| 3 3 | 2 2 | 137 | | 0.219489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.179977 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.201702 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.091481 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.091481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.183957
Printed all double excitations greater than 0.078484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9888 %
Double Excitation Contribution : 4.0112 %
||T1||/||T2|| : 4.8919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.683350 |
| 3 3 | 1 2 | 136 | | -0.683350 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.046390 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.046390 |
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.049088 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.049088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040056
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.2082666053 5.6672226155
2 0.5452697264 14.8375440231
3 0.5467928218 14.8789895576
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.119150246666834
@@ 1 2 -459.782147125587187
@@ 1 3 -459.780624030172419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3413 %
Double Excitation Contribution (+/-): 0.1328 % / 0.5259 %
||T1||/||T2|| : 12.2803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952068 |
| 1 1 | 2 5 | 86 | | -0.236707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018095 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019887 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017852 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.2052 % / 0.7491 %
||T1||/||T2|| : 10.1879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.527757 |
| 2 2 | 1 2 | 116 | | -0.541236 |
| 3 3 | 1 2 | 136 | | -0.541238 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028172 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028172 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.020429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0102 %
Double Excitation Contribution (+/-): 0.2168 % / 0.7730 %
||T1||/||T2|| : 10.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.784815 |
| 2 2 | 1 2 | 116 | | 0.361869 |
| 3 3 | 1 2 | 136 | | 0.361848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.022377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019897
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.1834553028 4.9920727308
2 0.4782210668 13.0130571853
3 0.5428138668 14.7707166849
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.143961549152380
@@ 2 2 -459.849195785212146
@@ 2 3 -459.784602985151821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3960 %
Double Excitation Contribution : 8.6040 %
||T1||/||T2|| : 3.2592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.935327 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.199763 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.073046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191203
Printed all double excitations greater than 0.058665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3774 %
Double Excitation Contribution : 6.6226 %
||T1||/||T2|| : 3.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.917560 |
| 1 2 | 3 2 | 74 | | -0.220346 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.057673 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.140471 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.052848 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193264
Printed all double excitations greater than 0.051469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3222 %
Double Excitation Contribution : 4.6778 %
||T1||/||T2|| : 4.5141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.200300 |
| 1 2 | 3 2 | 74 | | 0.948557 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.059030 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.078556 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043257
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1664616241 4.5296512096
2 0.4621307957 12.5752186381
3 0.5270067107 14.3405820873
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.160955227887371
@@ 2 2 -459.865286056247328
@@ 2 3 -459.800410141242367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0761 %
Double Excitation Contribution (+/-): 0.1582 % / 1.7657 %
||T1||/||T2|| : 7.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.963313 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.086740 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.036098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1750 %
Double Excitation Contribution (+/-): 0.3421 % / 1.4829 %
||T1||/||T2|| : 7.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.899416 |
| 1 2 | 3 2 | 74 | | -0.335571 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.030303 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.038572 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.069846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5352 %
Double Excitation Contribution (+/-): 0.2516 % / 1.2132 %
||T1||/||T2|| : 8.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.306153 |
| 1 2 | 3 2 | 74 | | 0.928799 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.047615 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.025487 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029395 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024206
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.1834553028 4.9920727308
2 0.4782210668 13.0130571853
3 0.5428138668 14.7707166849
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.143961549152380
@@ 3 2 -459.849195785212146
@@ 3 3 -459.784602985151821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3960 %
Double Excitation Contribution : 8.6040 %
||T1||/||T2|| : 3.2592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.935327 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.199763 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.073046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191203
Printed all double excitations greater than 0.058665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3774 %
Double Excitation Contribution : 6.6226 %
||T1||/||T2|| : 3.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.917560 |
| 1 3 | 3 2 | 82 | | -0.220346 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.057673 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074123 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.140471 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.052848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193264
Printed all double excitations greater than 0.051469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3222 %
Double Excitation Contribution : 4.6778 %
||T1||/||T2|| : 4.5141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.200300 |
| 1 3 | 3 2 | 82 | | 0.948557 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.059030 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050512 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.078556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043257
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1664616241 4.5296512096
2 0.4621307957 12.5752186381
3 0.5270067107 14.3405820873
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.160955227887371
@@ 3 2 -459.865286056247328
@@ 3 3 -459.800410141242367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0761 %
Double Excitation Contribution (+/-): 0.1582 % / 1.7657 %
||T1||/||T2|| : 7.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.963313 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.086740 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.036098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1750 %
Double Excitation Contribution (+/-): 0.3421 % / 1.4829 %
||T1||/||T2|| : 7.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.899416 |
| 1 3 | 3 2 | 82 | | -0.335571 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.030303 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.038572 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.069846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5352 %
Double Excitation Contribution (+/-): 0.2516 % / 1.2132 %
||T1||/||T2|| : 8.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.306153 |
| 1 3 | 3 2 | 82 | | 0.928799 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.047615 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.025487 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025441 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024206
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.5923502204 16.1186694353
2 0.5935504816 16.1513302041
3 0.6452344024 17.5577212299
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.735066631545465
@@ 4 2 -459.733866370341332
@@ 4 3 -459.682182449561537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3815 %
Double Excitation Contribution : 4.6185 %
||T1||/||T2|| : 4.5444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.681184 |
| 3 2 | 1 2 | 31 | | 0.681184 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.054671 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.046243 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043194 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.046243 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.054671 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6144 %
Double Excitation Contribution : 4.3856 %
||T1||/||T2|| : 4.6693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.675877 |
| 3 2 | 1 2 | 31 | | 0.675877 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.047405 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.047405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3523 %
Double Excitation Contribution : 4.6477 %
||T1||/||T2|| : 4.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.670279 |
| 3 2 | 2 2 | 32 | | -0.670279 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.045959 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.045959 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.045959 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.045959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043117
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5734436332 15.6041950249
2 0.5947056862 16.1827649190
3 0.6201907380 16.8762484553
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.753973218816270
@@ 4 2 -459.732711165787009
@@ 4 3 -459.707226113980767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.1984 % / 0.9025 %
||T1||/||T2|| : 9.4781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684931 |
| 3 2 | 1 2 | 31 | | 0.684931 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024488 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.024488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3663 %
Double Excitation Contribution (+/-): 0.2038 % / 1.4299 %
||T1||/||T2|| : 7.7595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.690047 |
| 3 2 | 1 2 | 31 | | 0.690047 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.050503 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026201 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7786 %
Double Excitation Contribution (+/-): 0.3568 % / 65.8647 %
||T1||/||T2|| : 0.7142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.195663 |
| 2 3 | 2 2 | 52 | | -0.358741 |
| 3 2 | 1 2 | 31 | | 0.195663 |
| 3 2 | 2 2 | 32 | | 0.358741 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.737504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.116239
Printed all double excitations greater than 0.162753
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3274168519863565
Iter. 1: Coupled cluster CC3 energy : -460.3365933476666783
Iter. 2: Coupled cluster CC3 energy : -460.3370040965194789
Iter. 3: Coupled cluster CC3 energy : -460.3372741242066581
Iter. 4: Coupled cluster CC3 energy : -460.3372941114237165
Iter. 5: Coupled cluster CC3 energy : -460.3372872234412512
Iter. 6: Coupled cluster CC3 energy : -460.3372869679059818
Iter. 7: Coupled cluster CC3 energy : -460.3372870430543458
Iter. 8: Coupled cluster CC3 energy : -460.3372868420633495
Iter. 9: Coupled cluster CC3 energy : -460.3372868342895003
CC3 energy converged to within 0.10D-07 is -460.337286834290
Final 2-norm of the CC vector function: 8.94971335D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0569675039
Total RSTAR energy: -460.3274168520
Total CC3 energy: -460.3372868343
+--------------------------------------------+
! 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: 22660
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= 0.592350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3603282603 9.8050307335
2 0.5528994723 15.0451599694
3 0.5582968577 15.1920302983
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.976958573959735
@@ 1 2 -459.784387362021334
@@ 1 3 -459.778989976580192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7350 %
Double Excitation Contribution : 6.2650 %
||T1||/||T2|| : 3.8680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.136606 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193634
Printed all double excitations greater than 0.050060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4724 %
Double Excitation Contribution : 58.5276 %
||T1||/||T2|| : 0.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.520815 |
| 1 1 | 1 5 | 85 | | 0.129292 |
| 1 1 | 2 5 | 86 | | 0.227456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.336060 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.222302 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.342510 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.342510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8583
Printed all single excitations greater than 0.128798
Printed all double excitations greater than 0.153007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5909 %
Double Excitation Contribution : 96.4091 %
||T1||/||T2|| : 0.1930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.115963 |
| 2 2 | 2 2 | 117 | | 0.064291 |
| 3 3 | 1 2 | 136 | | 0.115963 |
| 3 3 | 2 2 | 137 | | -0.064291 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.609004 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.609004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8814
Printed all single excitations greater than 0.037899
Printed all double excitations greater than 0.196376
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= 0.558297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360441 9.808089
2 0.553805 15.069805
3 0.560092 15.240872
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= 0.560092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360436 9.807957
2 0.553772 15.068909
3 0.560013 15.238725
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.777273972227022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7500 %
Double Excitation Contribution : 6.2500 %
||T1||/||T2|| : 3.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.136339 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193649
Printed all double excitations greater than 0.050000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9788 %
Double Excitation Contribution : 58.0212 %
||T1||/||T2|| : 0.8506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.523175 |
| 1 1 | 2 5 | 86 | | 0.230920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.335421 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.223135 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.339042 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.339042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8481
Printed all single excitations greater than 0.129582
Printed all double excitations greater than 0.152343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9485 %
Double Excitation Contribution : 96.0515 %
||T1||/||T2|| : 0.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.123178 |
| 2 2 | 2 2 | 117 | | 0.064680 |
| 3 3 | 1 2 | 136 | | 0.123178 |
| 3 3 | 2 2 | 137 | | -0.064680 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.607149 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.607149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8809
Printed all single excitations greater than 0.039742
Printed all double excitations greater than 0.196012
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= 0.553772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360453 9.808427
2 0.553922 15.072984
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= 0.553922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360453 9.808417
2 0.553919 15.072910
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.783367572710631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7510 %
Double Excitation Contribution : 6.2490 %
||T1||/||T2|| : 3.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.136317 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0407 %
Double Excitation Contribution : 57.9593 %
||T1||/||T2|| : 0.8517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.523519 |
| 1 1 | 2 5 | 86 | | 0.231196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.335410 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.223232 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.338582 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.338582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8480
Printed all single excitations greater than 0.129678
Printed all double excitations greater than 0.152262
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361045 9.824538
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361044 9.824502
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 -459.976243033389267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8343 %
Double Excitation Contribution : 6.1657 %
||T1||/||T2|| : 3.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.941710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.134735 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.193736
Printed all double excitations greater than 0.049662
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.546793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092872368 5.6949954119
2 0.5442134885 14.8088023275
3 0.5455278989 14.8445692543
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.127999597447683
@@ 1 2 -459.793073345799939
@@ 1 3 -459.791758935385303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2475 %
Double Excitation Contribution (+/-): 0.1517 % / 0.6008 %
||T1||/||T2|| : 11.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952110 |
| 1 1 | 2 5 | 86 | | -0.235638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020486 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021818 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019440 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8013 %
Double Excitation Contribution (+/-): 0.2296 % / 0.9690 %
||T1||/||T2|| : 9.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.639582 |
| 2 2 | 1 2 | 116 | | -0.467248 |
| 3 3 | 1 2 | 136 | | -0.467251 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.032354 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.032354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.2795 % / 0.9856 %
||T1||/||T2|| : 8.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.236957 |
| 1 1 | 2 5 | 86 | | 0.701859 |
| 2 2 | 1 2 | 116 | | 0.431523 |
| 3 3 | 1 2 | 136 | | 0.431512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.022780 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.024016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
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= 0.545528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209287 5.694999
2 0.544213 14.808797
3 0.545528 14.844572
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 -459.791758851892666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2475 %
Double Excitation Contribution (+/-): 0.1517 % / 0.6008 %
||T1||/||T2|| : 11.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952110 |
| 1 1 | 2 5 | 86 | | -0.235638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020486 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021818 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019440 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8014 %
Double Excitation Contribution (+/-): 0.2297 % / 0.9689 %
||T1||/||T2|| : 9.0792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.639318 |
| 2 2 | 1 2 | 116 | | -0.467452 |
| 3 3 | 1 2 | 136 | | -0.467455 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.032359 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.032359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7348 %
Double Excitation Contribution (+/-): 0.2795 % / 0.9857 %
||T1||/||T2|| : 8.8339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.236959 |
| 1 1 | 2 5 | 86 | | 0.702164 |
| 2 2 | 1 2 | 116 | | 0.431240 |
| 3 3 | 1 2 | 136 | | 0.431229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.022783 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.024026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022496
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= 0.544213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209287 5.695002
2 0.544213 14.808794
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.793073666423027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2475 %
Double Excitation Contribution (+/-): 0.1517 % / 0.6008 %
||T1||/||T2|| : 11.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952110 |
| 1 1 | 2 5 | 86 | | -0.235639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020486 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021818 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019440 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8014 %
Double Excitation Contribution (+/-): 0.2297 % / 0.9689 %
||T1||/||T2|| : 9.0792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.639318 |
| 2 2 | 1 2 | 116 | | -0.467452 |
| 3 3 | 1 2 | 136 | | -0.467455 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.032359 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.032359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021896
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209531 5.701630
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209531 5.701629
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 -460.127755830845786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2581 %
Double Excitation Contribution (+/-): 0.1494 % / 0.5925 %
||T1||/||T2|| : 11.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.952113 |
| 1 1 | 2 5 | 86 | | -0.235751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020158 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021598 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019286 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017227
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.542814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1764009382 4.8001137040
2 0.4741032005 12.9010043430
3 0.5397469427 14.6872614336
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.160885896101320
@@ 2 2 -459.863183633827248
@@ 2 3 -459.797539891602014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7730 %
Double Excitation Contribution : 11.2270 %
||T1||/||T2|| : 2.8120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.920714 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.241465 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.083255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188439
Printed all double excitations greater than 0.067013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9461 %
Double Excitation Contribution : 9.0539 %
||T1||/||T2|| : 3.1694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.905190 |
| 1 2 | 3 2 | 74 | | -0.210191 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.065937 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.181025 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061275 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190731
Printed all double excitations greater than 0.060179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8995 %
Double Excitation Contribution : 7.1005 %
||T1||/||T2|| : 3.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.202769 |
| 1 2 | 3 2 | 74 | | 0.935319 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.143331 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.085792 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192769
Printed all double excitations greater than 0.053293
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= 0.539747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176411 4.800395
2 0.474101 12.900956
3 0.539750 14.687341
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.797536965730160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7732 %
Double Excitation Contribution : 11.2268 %
||T1||/||T2|| : 2.8120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.920718 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.241463 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.083254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188439
Printed all double excitations greater than 0.067013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9460 %
Double Excitation Contribution : 9.0540 %
||T1||/||T2|| : 3.1694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.905198 |
| 1 2 | 3 2 | 74 | | -0.210172 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.065939 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.181027 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061276 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190731
Printed all double excitations greater than 0.060180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8995 %
Double Excitation Contribution : 7.1005 %
||T1||/||T2|| : 3.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.202715 |
| 1 2 | 3 2 | 74 | | 0.935331 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.143335 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.085794 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192769
Printed all double excitations greater than 0.053293
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= 0.474101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176652 4.806955
2 0.474200 12.903642
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.863086718777424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8596 %
Double Excitation Contribution : 11.1404 %
||T1||/||T2|| : 2.8242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.921215 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.240115 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.082982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.188531
Printed all double excitations greater than 0.066755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0334 %
Double Excitation Contribution : 8.9666 %
||T1||/||T2|| : 3.1863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.905711 |
| 1 2 | 3 2 | 74 | | -0.210305 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.065844 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.179501 |
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061050 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190823
Printed all double excitations greater than 0.059889
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177638 4.833770
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177635 4.833697
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.159651722466322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1725 %
Double Excitation Contribution : 10.8275 %
||T1||/||T2|| : 2.8698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.923006 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.235217 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.081975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.188862
Printed all double excitations greater than 0.065810
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.527007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1616589549 4.3989639333
2 0.4587281675 12.4826284149
3 0.5208661274 14.1734883141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.175627879371632
@@ 2 2 -459.878558666747608
@@ 2 3 -459.816420706911003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4915 %
Double Excitation Contribution (+/-): 0.1891 % / 2.3194 %
||T1||/||T2|| : 6.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.959624 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.106038 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.041269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1229 %
Double Excitation Contribution (+/-): 0.5626 % / 2.3145 %
||T1||/||T2|| : 5.8101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.894123 |
| 1 2 | 3 2 | 74 | | -0.331381 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.056594 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.055221 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.092968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7467 %
Double Excitation Contribution (+/-): 0.2956 % / 9.9577 %
||T1||/||T2|| : 2.9585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.367410 |
| 1 2 | 3 2 | 74 | | 0.835825 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.286300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189469
Printed all double excitations greater than 0.064042
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= 0.520866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161667 4.399192
2 0.458720 12.482405
3 0.520924 14.175073
Converged root to diff. -0.000058 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.816362478230815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4929 %
Double Excitation Contribution (+/-): 0.1891 % / 2.3180 %
||T1||/||T2|| : 6.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.959635 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.105978 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.041262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1255 %
Double Excitation Contribution (+/-): 0.5621 % / 2.3125 %
||T1||/||T2|| : 5.8128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.894152 |
| 1 2 | 3 2 | 74 | | -0.331373 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.056508 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.055185 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.092929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.033909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9038 %
Double Excitation Contribution (+/-): 0.2945 % / 9.8017 %
||T1||/||T2|| : 2.9841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.366712 |
| 1 2 | 3 2 | 74 | | 0.837393 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.283810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.189635
Printed all double excitations greater than 0.063549
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= 0.458720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161846 4.404048
2 0.458820 12.485141
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= 0.458820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161846 4.404047
2 0.458821 12.485147
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.878466104214795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5118 %
Double Excitation Contribution (+/-): 0.1881 % / 2.3002 %
||T1||/||T2|| : 6.2601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.959770 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.105376 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.041136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1694 %
Double Excitation Contribution (+/-): 0.5521 % / 2.2785 %
||T1||/||T2|| : 5.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.894507 |
| 1 2 | 3 2 | 74 | | -0.331251 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.055528 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.054492 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.092089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033649
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162592 4.424346
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162591 4.424339
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 -460.174695358412180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5847 %
Double Excitation Contribution (+/-): 0.1842 % / 2.2311 %
||T1||/||T2|| : 6.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.960277 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.103002 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.040612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031082
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.542814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1764009382 4.8001137040
2 0.4741032005 12.9010043430
3 0.5397469427 14.6872614336
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.160885896101320
@@ 3 2 -459.863183633827248
@@ 3 3 -459.797539891602014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7730 %
Double Excitation Contribution : 11.2270 %
||T1||/||T2|| : 2.8120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.920714 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.241465 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.083255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188439
Printed all double excitations greater than 0.067013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9461 %
Double Excitation Contribution : 9.0539 %
||T1||/||T2|| : 3.1694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.905190 |
| 1 3 | 3 2 | 82 | | -0.210191 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.065937 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085431 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.181025 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190731
Printed all double excitations greater than 0.060179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8995 %
Double Excitation Contribution : 7.1005 %
||T1||/||T2|| : 3.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.202769 |
| 1 3 | 3 2 | 82 | | 0.935319 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.143331 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057186 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.085792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192769
Printed all double excitations greater than 0.053293
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= 0.539747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176411 4.800395
2 0.474101 12.900956
3 0.539750 14.687341
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.797536965730160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7732 %
Double Excitation Contribution : 11.2268 %
||T1||/||T2|| : 2.8120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.920718 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.241463 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.083254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188439
Printed all double excitations greater than 0.067013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9460 %
Double Excitation Contribution : 9.0540 %
||T1||/||T2|| : 3.1694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.905198 |
| 1 3 | 3 2 | 82 | | -0.210172 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.065939 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085432 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.181027 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190731
Printed all double excitations greater than 0.060180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8995 %
Double Excitation Contribution : 7.1005 %
||T1||/||T2|| : 3.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.202715 |
| 1 3 | 3 2 | 82 | | 0.935331 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.143335 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057187 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.085794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192769
Printed all double excitations greater than 0.053293
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= 0.474101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176652 4.806955
2 0.474200 12.903642
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.863086718777424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8596 %
Double Excitation Contribution : 11.1404 %
||T1||/||T2|| : 2.8242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.921215 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.240115 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.082982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.188531
Printed all double excitations greater than 0.066755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0334 %
Double Excitation Contribution : 8.9666 %
||T1||/||T2|| : 3.1863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.905711 |
| 1 3 | 3 2 | 82 | | -0.210305 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.065844 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085005 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.179501 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190823
Printed all double excitations greater than 0.059889
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177638 4.833770
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177635 4.833697
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.159651722466265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1725 %
Double Excitation Contribution : 10.8275 %
||T1||/||T2|| : 2.8698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.923006 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.235217 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.081975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.188862
Printed all double excitations greater than 0.065810
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.527007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1616589549 4.3989639333
2 0.4587281675 12.4826284149
3 0.5208661274 14.1734883141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.175627879371632
@@ 3 2 -459.878558666747608
@@ 3 3 -459.816420706910947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4915 %
Double Excitation Contribution (+/-): 0.1891 % / 2.3194 %
||T1||/||T2|| : 6.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.959624 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.106038 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.041269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1229 %
Double Excitation Contribution (+/-): 0.5626 % / 2.3145 %
||T1||/||T2|| : 5.8101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.894123 |
| 1 3 | 3 2 | 82 | | -0.331381 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.056594 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.055221 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.092968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7467 %
Double Excitation Contribution (+/-): 0.2956 % / 9.9577 %
||T1||/||T2|| : 2.9585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.367410 |
| 1 3 | 3 2 | 82 | | 0.835825 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.286300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189469
Printed all double excitations greater than 0.064042
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= 0.520866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161667 4.399192
2 0.458720 12.482405
3 0.520924 14.175073
Converged root to diff. -0.000058 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.816362478230758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4929 %
Double Excitation Contribution (+/-): 0.1891 % / 2.3180 %
||T1||/||T2|| : 6.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.959635 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.105978 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.041262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1255 %
Double Excitation Contribution (+/-): 0.5621 % / 2.3125 %
||T1||/||T2|| : 5.8128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.894152 |
| 1 3 | 3 2 | 82 | | -0.331373 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.056508 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.055185 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.092929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.033909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9038 %
Double Excitation Contribution (+/-): 0.2945 % / 9.8017 %
||T1||/||T2|| : 2.9841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.366712 |
| 1 3 | 3 2 | 82 | | 0.837393 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.283810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.189635
Printed all double excitations greater than 0.063549
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= 0.458720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161846 4.404048
2 0.458820 12.485141
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= 0.458820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161846 4.404047
2 0.458821 12.485147
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.878466104214795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5118 %
Double Excitation Contribution (+/-): 0.1881 % / 2.3002 %
||T1||/||T2|| : 6.2601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.959770 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.105376 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.041136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1694 %
Double Excitation Contribution (+/-): 0.5521 % / 2.2785 %
||T1||/||T2|| : 5.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.894507 |
| 1 3 | 3 2 | 82 | | -0.331251 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.055528 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.054492 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.092089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033649
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162592 4.424346
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162591 4.424339
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 -460.174695358412180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5847 %
Double Excitation Contribution (+/-): 0.1842 % / 2.2311 %
||T1||/||T2|| : 6.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.960277 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.103002 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.040612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031082
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.645234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5553587132 15.1120793202
2 0.5908800682 16.0786645590
3 0.5915989171 16.0982254316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.781928121052999
@@ 4 2 -459.746406766046562
@@ 4 3 -459.745687917184114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7727 %
Double Excitation Contribution : 98.2273 %
||T1||/||T2|| : 0.1343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.079743 |
| 2 3 | 2 2 | 52 | | 0.047972 |
| 3 2 | 1 2 | 31 | | -0.079743 |
| 3 2 | 2 2 | 32 | | 0.047972 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.923956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.026629
Printed all double excitations greater than 0.198219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6660 %
Double Excitation Contribution : 6.3340 %
||T1||/||T2|| : 3.8455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.673121 |
| 3 2 | 1 2 | 31 | | 0.673121 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.088894 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057723 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059698 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.059698 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.193562
Printed all double excitations greater than 0.050335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6172 %
Double Excitation Contribution : 5.3828 %
||T1||/||T2|| : 4.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.672663 |
| 3 2 | 1 2 | 31 | | 0.672663 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059322 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.059322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.194543
Printed all double excitations greater than 0.046402
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= 0.591599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558337 15.193112
2 0.590973 16.081201
3 0.591644 16.099448
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.745643000803454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0603 %
Double Excitation Contribution : 97.9397 %
||T1||/||T2|| : 0.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.087877 |
| 2 3 | 2 2 | 52 | | 0.048631 |
| 3 2 | 1 2 | 31 | | -0.087877 |
| 3 2 | 2 2 | 32 | | 0.048631 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.921596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.028708
Printed all double excitations greater than 0.197929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5448 %
Double Excitation Contribution : 6.4552 %
||T1||/||T2|| : 3.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.672551 |
| 3 2 | 1 2 | 31 | | 0.672551 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.096260 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057553 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059422 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.059422 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.193437
Printed all double excitations greater than 0.050814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6412 %
Double Excitation Contribution : 5.3588 %
||T1||/||T2|| : 4.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.672749 |
| 3 2 | 1 2 | 31 | | 0.672749 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059010 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.059010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046298
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= 0.590973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558370 15.194028
2 0.590974 16.081223
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.746312761910360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0634 %
Double Excitation Contribution : 97.9366 %
||T1||/||T2|| : 0.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.087975 |
| 2 3 | 2 2 | 52 | | 0.048614 |
| 3 2 | 1 2 | 31 | | -0.087975 |
| 3 2 | 2 2 | 32 | | 0.048614 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.921580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.028729
Printed all double excitations greater than 0.197926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5430 %
Double Excitation Contribution : 6.4570 %
||T1||/||T2|| : 3.8062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.672543 |
| 3 2 | 1 2 | 31 | | 0.672543 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.096352 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057552 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059423 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.059423 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.193435
Printed all double excitations greater than 0.050821
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560088 15.240773
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559999 15.238356
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.777287540483655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2662 %
Double Excitation Contribution : 97.7338 %
||T1||/||T2|| : 0.1523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.093302 |
| 2 3 | 2 2 | 52 | | 0.049033 |
| 3 2 | 1 2 | 31 | | -0.093302 |
| 3 2 | 2 2 | 32 | | 0.049033 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.920017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.030108
Printed all double excitations greater than 0.197721
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.620191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5053319478 13.7507817860
2 0.5719556346 15.5637045245
3 0.5938336381 16.1590352843
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.831954886460153
@@ 4 2 -459.765331199675813
@@ 4 3 -459.743453196145140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7046 %
Double Excitation Contribution (+/-): 0.2888 % / 98.0066 %
||T1||/||T2|| : 0.1317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.066941 |
| 2 3 | 2 2 | 52 | | -0.059930 |
| 3 2 | 1 2 | 31 | | -0.066941 |
| 3 2 | 2 2 | 32 | | 0.059930 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.924336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.026112
Printed all double excitations greater than 0.198288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6324 %
Double Excitation Contribution (+/-): 0.2477 % / 1.1199 %
||T1||/||T2|| : 8.4924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685122 |
| 3 2 | 1 2 | 31 | | 0.685122 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030356 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.030356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3141 %
Double Excitation Contribution (+/-): 0.2810 % / 1.4049 %
||T1||/||T2|| : 7.6365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.687285 |
| 3 2 | 1 2 | 31 | | 0.687285 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028126 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030843 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.030843 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025968
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= 0.593834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506844 13.791932
2 0.571973 15.564175
3 0.593861 16.159781
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.743425798083649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7655 %
Double Excitation Contribution (+/-): 0.2902 % / 97.9443 %
||T1||/||T2|| : 0.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.068717 |
| 2 3 | 2 2 | 52 | | -0.060420 |
| 3 2 | 1 2 | 31 | | -0.068717 |
| 3 2 | 2 2 | 32 | | 0.060420 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.923582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.026575
Printed all double excitations greater than 0.198227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.2470 % / 1.1180 %
||T1||/||T2|| : 8.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685129 |
| 3 2 | 1 2 | 31 | | 0.685129 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030307 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.030307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3166 %
Double Excitation Contribution (+/-): 0.2803 % / 1.4031 %
||T1||/||T2|| : 7.6422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.687282 |
| 3 2 | 1 2 | 31 | | 0.687282 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028095 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030791 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.030791 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025949
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= 0.571973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508064 13.825128
2 0.571994 15.564748
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 -459.765292840649693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8178 %
Double Excitation Contribution (+/-): 0.2912 % / 97.8910 %
||T1||/||T2|| : 0.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.070080 |
| 2 3 | 2 2 | 52 | | -0.060979 |
| 3 2 | 1 2 | 31 | | -0.070080 |
| 3 2 | 2 2 | 32 | | 0.060979 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.922967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.026965
Printed all double excitations greater than 0.198174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6384 %
Double Excitation Contribution (+/-): 0.2463 % / 1.1153 %
||T1||/||T2|| : 8.5114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.685140 |
| 3 2 | 1 2 | 31 | | 0.685140 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030214 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.030214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023337
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511459 13.917518
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511286 13.912807
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511295 13.913044
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.825991862370017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9733 %
Double Excitation Contribution (+/-): 0.2941 % / 97.7326 %
||T1||/||T2|| : 0.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.074387 |
| 2 3 | 2 2 | 52 | | -0.062148 |
| 3 2 | 1 2 | 31 | | -0.074387 |
| 3 2 | 2 2 | 32 | | 0.062148 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.921262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.028095
Printed all double excitations greater than 0.198017
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0569675039
Total MP2 energy: -460.3072300136
Total CC2 energy: -460.3085643553
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3671106 | 9.98959 | 80571.465 | 97.06 |
| ^1A1 | 2 | 0.5978309 | 16.26781 | 131208.710 | 96.63 |
| ^1A1 | 3 | 0.5978367 | 16.26796 | 131209.979 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2085998 | 5.67629 | 45782.354 | 99.52 |
| ^3A1 | 2 | 0.5472685 | 14.89193 | 120111.558 | 99.29 |
| ^3A1 | 3 | 0.5489367 | 14.93733 | 120477.669 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1908242 | 5.19259 | 41881.065 | 95.51 |
| ^1B1 | 2 | 0.4800101 | 13.06174 | 105350.040 | 95.32 |
| ^1B1 | 3 | 0.5462829 | 14.86511 | 119895.231 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1706753 | 4.64431 | 37458.903 | 98.89 |
| ^3B1 | 2 | 0.4638443 | 12.62184 | 101802.045 | 98.61 |
| ^3B1 | 3 | 0.5293072 | 14.40318 | 116169.494 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1908242 | 5.19259 | 41881.065 | 95.51 |
| ^1B2 | 2 | 0.4800101 | 13.06174 | 105350.040 | 95.32 |
| ^1B2 | 3 | 0.5462829 | 14.86511 | 119895.231 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1706753 | 4.64431 | 37458.903 | 98.89 |
| ^3B2 | 2 | 0.4638443 | 12.62184 | 101802.045 | 98.61 |
| ^3B2 | 3 | 0.5293072 | 14.40318 | 116169.494 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5978360 | 16.26795 | 131209.839 | 97.02 |
| ^1A2 | 2 | 0.5995003 | 16.31323 | 131575.105 | 97.14 |
| ^1A2 | 3 | 0.6526934 | 17.76069 | 143249.633 | 97.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5773137 | 15.70951 | 126705.711 | 99.18 |
| ^3A2 | 2 | 0.6015383 | 16.36869 | 132022.386 | 99.06 |
| ^3A2 | 3 | 0.6256941 | 17.02600 | 137323.985 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9414537443
2 ^1A1 -459.7107334796
3 ^1A1 -459.7107276981
1 ^3A1 -460.0999645992
2 ^3A1 -459.7612958259
3 ^3A1 -459.7596276998
1 ^1B1 -460.1177401821
2 ^1B1 -459.8285542487
3 ^1B1 -459.7622814806
1 ^3B1 -460.1378890312
2 ^3B1 -459.8447201037
3 ^3B1 -459.7792571914
1 ^1B2 -460.1177401821
2 ^1B2 -459.8285542487
3 ^1B2 -459.7622814806
1 ^3B2 -460.1378890312
2 ^3B2 -459.8447201037
3 ^3B2 -459.7792571914
1 ^1A2 -459.7107283357
2 ^1A2 -459.7090640589
3 ^1A2 -459.6558709956
1 ^3A2 -459.7312506512
2 ^3A2 -459.7070260991
3 ^3A2 -459.6828702350
Total SCF energy: -460.0569675039
Total RSTAR energy: -460.3085643553
Total CCSD energy: -460.3274168520
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3651074 | 9.93508 | 80131.806 | 94.84 |
| ^1A1 | 2 | 0.5890866 | 16.02986 | 129289.559 | 84.60 |
| ^1A1 | 3 | 0.5923501 | 16.11867 | 130005.822 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2082666 | 5.66722 | 45709.236 | 99.34 |
| ^3A1 | 2 | 0.5452697 | 14.83754 | 119672.871 | 99.05 |
| ^3A1 | 3 | 0.5467928 | 14.87899 | 120007.152 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1834553 | 4.99207 | 40263.785 | 91.40 |
| ^1B1 | 2 | 0.4782211 | 13.01306 | 104957.391 | 93.38 |
| ^1B1 | 3 | 0.5428139 | 14.77072 | 119133.872 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1664616 | 4.52965 | 36534.103 | 98.08 |
| ^3B1 | 2 | 0.4621308 | 12.57522 | 101425.985 | 98.18 |
| ^3B1 | 3 | 0.5270067 | 14.34058 | 115664.603 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1834553 | 4.99207 | 40263.785 | 91.40 |
| ^1B2 | 2 | 0.4782211 | 13.01306 | 104957.391 | 93.38 |
| ^1B2 | 3 | 0.5428139 | 14.77072 | 119133.872 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1664616 | 4.52965 | 36534.103 | 98.08 |
| ^3B2 | 2 | 0.4621308 | 12.57522 | 101425.985 | 98.18 |
| ^3B2 | 3 | 0.5270067 | 14.34058 | 115664.603 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5923502 | 16.11867 | 130005.845 | 95.38 |
| ^1A2 | 2 | 0.5935505 | 16.15133 | 130269.272 | 95.61 |
| ^1A2 | 3 | 0.6452344 | 17.55772 | 141612.581 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5734436 | 15.60420 | 125856.329 | 98.90 |
| ^3A2 | 2 | 0.5947057 | 16.18276 | 130522.810 | 98.37 |
| ^3A2 | 3 | 0.6201907 | 16.87625 | 136116.132 | 33.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9623094754
2 ^1A1 -459.7383302702
3 ^1A1 -459.7350667389
1 ^3A1 -460.1191502467
2 ^3A1 -459.7821471256
3 ^3A1 -459.7806240302
1 ^1B1 -460.1439615492
2 ^1B1 -459.8491957852
3 ^1B1 -459.7846029852
1 ^3B1 -460.1609552279
2 ^3B1 -459.8652860562
3 ^3B1 -459.8004101412
1 ^1B2 -460.1439615492
2 ^1B2 -459.8491957852
3 ^1B2 -459.7846029852
1 ^3B2 -460.1609552279
2 ^3B2 -459.8652860562
3 ^3B2 -459.8004101412
1 ^1A2 -459.7350666315
2 ^1A2 -459.7338663703
3 ^1A2 -459.6821824496
1 ^3A2 -459.7539732188
2 ^3A2 -459.7327111658
3 ^3A2 -459.7072261140
Total SCF energy: -460.0569675039
Total RSTAR energy: -460.3274168520
Total CC3 energy: -460.3372868343
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3610438 | 9.82450 | 79239.954 | 93.83 |
| ^1A1 | 2 | 0.5539193 | 15.07291 | 121571.225 | 42.04 |
| ^1A1 | 3 | 0.5600129 | 15.23873 | 122908.615 | 3.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2095310 | 5.70163 | 45986.739 | 99.26 |
| ^3A1 | 2 | 0.5442132 | 14.80879 | 119440.983 | 98.80 |
| ^3A1 | 3 | 0.5455280 | 14.84457 | 119729.552 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1776351 | 4.83370 | 38986.400 | 89.17 |
| ^1B1 | 2 | 0.4742001 | 12.90364 | 104074.895 | 91.03 |
| ^1B1 | 3 | 0.5397499 | 14.68734 | 118461.402 | 92.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1625915 | 4.42434 | 35684.704 | 97.58 |
| ^3B1 | 2 | 0.4588207 | 12.48515 | 100699.510 | 97.17 |
| ^3B1 | 3 | 0.5209244 | 14.17507 | 114329.680 | 89.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1776351 | 4.83370 | 38986.400 | 89.17 |
| ^1B2 | 2 | 0.4742001 | 12.90364 | 104074.895 | 91.03 |
| ^1B2 | 3 | 0.5397499 | 14.68734 | 118461.402 | 92.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1625915 | 4.42434 | 35684.704 | 97.58 |
| ^3B2 | 2 | 0.4588207 | 12.48515 | 100699.510 | 97.17 |
| ^3B2 | 3 | 0.5209244 | 14.17507 | 114329.680 | 89.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5599993 | 15.23836 | 122905.637 | 2.27 |
| ^1A2 | 2 | 0.5909741 | 16.08122 | 129703.815 | 93.54 |
| ^1A2 | 3 | 0.5916438 | 16.09945 | 129850.811 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5112950 | 13.91304 | 112216.274 | 1.97 |
| ^3A2 | 2 | 0.5719940 | 15.56475 | 125538.170 | 98.64 |
| ^3A2 | 3 | 0.5938610 | 16.15978 | 130337.431 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9762430334
2 ^1A1 -459.7833675727
3 ^1A1 -459.7772739722
1 ^3A1 -460.1277558308
2 ^3A1 -459.7930736664
3 ^3A1 -459.7917588519
1 ^1B1 -460.1596517225
2 ^1B1 -459.8630867188
3 ^1B1 -459.7975369657
1 ^3B1 -460.1746953584
2 ^3B1 -459.8784661042
3 ^3B1 -459.8163624782
1 ^1B2 -460.1596517225
2 ^1B2 -459.8630867188
3 ^1B2 -459.7975369657
1 ^3B2 -460.1746953584
2 ^3B2 -459.8784661042
3 ^3B2 -459.8163624782
1 ^1A2 -459.7772875405
2 ^1A2 -459.7463127619
3 ^1A2 -459.7456430008
1 ^3A2 -459.8259918624
2 ^3A2 -459.7652928406
3 ^3A2 -459.7434257981
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6491.949 1643.731
Date and time (Linux) : Thu Jan 16 10:28:44 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 48 minutes 12 seconds
Total wall time used in DALTON: 27 minutes 24 seconds
Date and time (Linux) : Thu Jan 16 10:28:44 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink