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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 10:12:04 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 3.300
*******************************************************************
*********** 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 0.09244385 Isotope 1
1 : 0.00000000 0.00000000 -3.20755615 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 -3.2075561535
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.987278 0.000000 1.000000 0.000000
IC 2.987278 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 169177.11 MHz ( 5.643141 cm-1)
@ Nuclear repulsion energy : 5.151515151515 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 -1.63601076 -4.15832431 -13.87067687
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254767 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884257 -10.683723 -8.072319 -2.407274 -0.661603
-0.333481 -0.222224 -0.189731 -0.021535
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 10:12:04 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 -459.971652459 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004072
@ MULPOP H 0.07; Cl -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.031339188 2.45D-01 -5.97D-02 5 2 2 0
Virial theorem: -V/T = 1.999983
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.035279981 7.17D-02 -3.94D-03 5 2 2 0
Virial theorem: -V/T = 2.001192
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.035735939 1.74D-02 -4.56D-04 5 2 2 0
Virial theorem: -V/T = 2.000832
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.035798811 4.79D-03 -6.29D-05 5 2 2 0
Virial theorem: -V/T = 2.000858
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.035803660 1.32D-03 -4.85D-06 5 2 2 0
Virial theorem: -V/T = 2.000864
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.035803917 1.28D-04 -2.57D-07 5 2 2 0
Virial theorem: -V/T = 2.000866
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.035803919 2.96D-05 -2.49D-09 5 2 2 0
Virial theorem: -V/T = 2.000866
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.035803919 4.79D-06 -1.17D-10 5 2 2 0
Virial theorem: -V/T = 2.000866
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.035803919 7.98D-07 -2.44D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.035803919112 7.98D-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 -104.86290111 -10.58041513 -8.04688077 -1.06369174 -0.52913058
0.01567583 0.30830720 0.36836879 0.49015804 0.66757350
0.75679914 1.27751596 1.46085008 1.77749420 1.90435746
2.24069256 2.24110961 2.39128009 2.74332366 3.39468503
4.05751103 4.31662486 4.67756479 4.76324735 5.49729265
2 B1 -8.04512417 -0.46599336 0.43527251 0.57466627 0.91955476
1.73453405 2.25786767 2.37748701 2.41702133 3.65387298
3.92132505 4.36339945
3 B2 -8.04512417 -0.46599336 0.43527251 0.57466627 0.91955476
1.73453405 2.25786767 2.37748701 2.41702133 3.65387298
3.92132505 4.36339945
4 A2 0.66757350 2.24110961 2.39128009 3.39468503
E(LUMO) : 0.01567583 au (symmetry 1)
- E(HOMO) : -0.46599336 au (symmetry 3)
------------------------------------------
gap : 0.48166919 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: -460.035803919112
@ Nuclear repulsion: 5.151515151515
@ Electronic energy: -465.187319070627
@ Final gradient norm: 0.000000798448
Date and time (Linux) : Thu Jan 16 10:12:04 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 -0.0003 0.1394 0.5429 0.6644 0.0892
2 H :s -0.0000 -0.0003 0.0002 -0.0171 0.0033 -0.1781 -1.7968
3 H :s -0.0000 -0.0004 -0.0001 -0.0376 -0.0538 0.7547 1.6188
4 H :pz 0.0000 -0.0000 -0.0001 0.0038 0.0047 -0.0101 -0.0052
5 H :pz -0.0000 -0.0003 0.0000 0.0128 0.0349 -0.0149 0.0120
6 H :dxx 0.0000 0.0000 -0.0000 -0.0002 -0.0018 0.0088 0.0741
7 H :dyy 0.0000 0.0000 -0.0000 -0.0002 -0.0018 0.0088 0.0741
8 H :dzz -0.0000 -0.0001 -0.0001 0.0018 0.0009 0.0078 0.0774
9 Cl :s 1.0000 0.0006 0.0002 -0.0015 0.0011 0.0069 0.0065
10 Cl :s -0.0001 -0.9948 0.0041 -0.0134 0.0028 0.0399 0.0621
11 Cl :s -0.0004 0.0117 -0.0017 0.9440 -0.1618 -0.1271 0.1006
12 Cl :s 0.0000 -0.0045 -0.0011 0.0050 0.0009 0.0505 -0.2174
13 Cl :s 0.0002 0.0022 0.0007 0.0100 -0.0862 -0.6129 0.3852
14 Cl :pz -0.0000 0.0041 1.0063 -0.0026 -0.0003 -0.1109 0.0222
15 Cl :pz 0.0001 0.0018 0.0242 -0.0242 -0.7374 0.1992 -0.1035
16 Cl :pz -0.0000 -0.0000 -0.0083 0.0077 0.0123 0.1610 -0.0328
17 Cl :pz -0.0000 -0.0011 -0.0111 0.0067 0.0324 0.5647 0.0555
18 Cl :dxx 0.0001 -0.0011 0.0004 0.0016 -0.0063 -0.0018 -0.0245
19 Cl :dyy 0.0001 -0.0011 0.0004 0.0016 -0.0063 -0.0018 -0.0245
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0039 0.0133 0.0200 -0.0666
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0030 0.0415 -0.0970
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0030 0.0415 -0.0970
23 Cl :dzz 0.0000 -0.0016 0.0002 0.0048 0.0302 0.0703 -0.2388
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0036 0.0188 -0.0038
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0036 0.0188 -0.0038
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0003 -0.0027 0.0174 -0.0047
Orbital 8 9 10 11 12 13 14
1 H :s 0.0908 -0.2030 0.0000 -0.1600 1.2938 -0.7613 -4.9066
2 H :s -0.3944 -0.0713 -0.0000 0.9877 -0.7761 0.5571 5.2835
3 H :s 0.6561 1.4317 -0.0000 -0.3069 0.7520 0.3659 1.3141
4 H :pz -0.0021 -0.0242 0.0000 0.0234 -0.1042 0.0262 -0.0099
5 H :pz -0.0729 0.1679 -0.0000 -0.4992 1.4744 -0.2801 0.1283
6 H :dxx 0.0166 0.0082 -0.0042 -0.0410 0.0715 -0.0385 -0.3042
7 H :dyy 0.0166 0.0082 0.0042 -0.0410 0.0715 -0.0385 -0.3042
8 H :dzz 0.0127 -0.0071 0.0000 -0.0375 0.0557 -0.0573 -0.3866
9 Cl :s 0.0197 0.0391 0.0000 0.0006 0.0161 -0.2245 -0.0032
10 Cl :s 0.0457 0.2246 0.0000 -0.0078 0.0322 -1.8786 -0.0321
11 Cl :s 0.3679 0.5688 0.0000 0.0372 -0.2103 -5.0534 -0.1217
12 Cl :s 1.3553 0.7922 -0.0000 0.2407 0.7978 2.4954 0.1556
13 Cl :s -5.9151 -4.3979 -0.0000 -0.8517 -3.9782 -4.0835 -0.5414
14 Cl :pz 0.4372 -1.2249 0.0000 -0.6399 -0.1598 0.4485 -2.6014
15 Cl :pz 1.7575 -4.7794 0.0000 -2.3910 -0.2338 1.3221 -8.1873
16 Cl :pz -0.6112 1.7102 -0.0000 0.9077 0.2594 -0.7063 4.0248
17 Cl :pz -1.0719 3.7718 -0.0000 1.4610 1.1924 -0.5628 3.9021
18 Cl :dxx 0.2177 0.0957 -0.0823 0.0905 0.1605 0.4729 0.0364
19 Cl :dyy 0.2177 0.0957 0.0823 0.0905 0.1605 0.4729 0.0364
20 Cl :dzz 0.2135 0.1463 -0.0000 -0.0732 0.0601 0.4545 -0.0155
21 Cl :dxx 0.9966 0.5998 -0.4463 0.3664 0.8633 1.7393 0.1410
22 Cl :dyy 0.9966 0.5998 0.4463 0.3664 0.8633 1.7393 0.1410
23 Cl :dzz 1.0088 0.6757 -0.0000 -0.1954 0.1043 1.8546 -0.0030
24 Cl :fxxz -0.0670 0.1812 0.0021 0.1099 0.0437 -0.0992 0.4381
25 Cl :fyyz -0.0670 0.1812 -0.0021 0.1099 0.0437 -0.0992 0.4381
26 Cl :fzzz -0.0704 0.1851 -0.0000 0.0915 0.0216 -0.0820 0.5220
Orbital 15
1 H :s -4.6366
2 H :s 5.5884
3 H :s 0.8935
4 H :pz -0.0549
5 H :pz 0.9638
6 H :dxx -0.3067
7 H :dyy -0.3067
8 H :dzz -0.3066
9 Cl :s 0.0431
10 Cl :s 0.3530
11 Cl :s 0.9289
12 Cl :s -0.5342
13 Cl :s 0.9290
14 Cl :pz 3.4793
15 Cl :pz 11.2665
16 Cl :pz -5.3233
17 Cl :pz -4.6213
18 Cl :dxx -0.0467
19 Cl :dyy -0.0467
20 Cl :dzz -0.1456
21 Cl :dxx -0.3206
22 Cl :dyy -0.3206
23 Cl :dzz -0.7946
24 Cl :fxxz -0.5725
25 Cl :fyyz -0.5725
26 Cl :fzzz -0.6277
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 0.0013 0.0064 0.0450 -0.0801 0.0184 0.0009
2 H :px 0.0000 0.0167 -0.0893 -0.5285 0.9849 -0.0254 0.1402
3 H :dxz 0.0000 0.0026 0.0021 -0.0058 -0.0185 0.0229 0.0046
4 Cl :px 1.0057 -0.0102 1.2723 -0.2216 0.1834 3.8540 0.0457
5 Cl :px 0.0170 0.9416 5.0094 -0.8019 0.6376 12.1654 0.1465
6 Cl :px -0.0085 0.0159 -1.7824 0.3116 -0.2554 -5.9518 -0.0683
7 Cl :px -0.0082 0.0443 -3.3366 0.6379 -0.6104 -5.3748 -0.1046
8 Cl :dxz -0.0005 -0.0015 0.0071 0.1287 0.1395 0.0143 -1.1859
9 Cl :dxz 0.0002 -0.0073 0.0493 0.6587 0.6280 -0.0077 0.8819
10 Cl :fxxx -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534
11 Cl :fxyy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534
12 Cl :fxzz -0.0012 0.0053 -0.1984 0.0255 -0.0035 -0.7025 0.1760
Orbital 8 9 10 11 12
1 H :px -0.0098 -0.0000 0.5667 -1.1527 0.0972
2 H :px 0.2292 0.0000 -0.1832 0.8073 -0.0444
3 H :dxz -0.2598 0.0000 0.8780 0.4902 0.0568
4 Cl :px 0.2080 0.0000 -0.2445 -0.2096 -3.0091
5 Cl :px 0.7072 0.0000 -0.6688 -0.8072 -12.4322
6 Cl :px -0.3096 -0.0000 0.4208 0.2942 3.8039
7 Cl :px -0.3714 -0.0000 0.3007 0.1822 5.0319
8 Cl :dxz -0.3422 -0.0000 -0.1568 -0.1439 -0.0087
9 Cl :dxz 0.2638 0.0000 0.2528 0.3056 0.0113
10 Cl :fxxx 0.1024 -0.2041 0.0700 0.1019 1.0728
11 Cl :fxyy 0.1024 0.6124 0.0700 0.1019 1.0728
12 Cl :fxzz -0.6073 -0.0000 -0.1885 -0.0894 1.0589
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 0.0013 0.0064 0.0450 -0.0801 0.0184 0.0009
2 H :py 0.0000 0.0167 -0.0893 -0.5285 0.9849 -0.0254 0.1402
3 H :dyz 0.0000 0.0026 0.0021 -0.0058 -0.0185 0.0229 0.0046
4 Cl :py 1.0057 -0.0102 1.2723 -0.2216 0.1834 3.8540 0.0457
5 Cl :py 0.0170 0.9416 5.0094 -0.8019 0.6376 12.1654 0.1465
6 Cl :py -0.0085 0.0159 -1.7824 0.3116 -0.2554 -5.9518 -0.0683
7 Cl :py -0.0082 0.0443 -3.3366 0.6379 -0.6104 -5.3748 -0.1046
8 Cl :dyz -0.0005 -0.0015 0.0071 0.1287 0.1395 0.0143 -1.1859
9 Cl :dyz 0.0002 -0.0073 0.0493 0.6587 0.6280 -0.0077 0.8819
10 Cl :fxxy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534
11 Cl :fyyy -0.0013 0.0007 -0.1996 0.0347 -0.0303 -0.7082 -0.0534
12 Cl :fyzz -0.0012 0.0053 -0.1984 0.0255 -0.0035 -0.7025 0.1760
Orbital 8 9 10 11 12
1 H :py -0.0098 -0.0000 0.5667 -1.1527 0.0972
2 H :py 0.2292 0.0000 -0.1832 0.8073 -0.0444
3 H :dyz -0.2598 0.0000 0.8780 0.4902 0.0568
4 Cl :py 0.2080 0.0000 -0.2445 -0.2096 -3.0091
5 Cl :py 0.7072 -0.0000 -0.6688 -0.8072 -12.4322
6 Cl :py -0.3096 -0.0000 0.4208 0.2942 3.8039
7 Cl :py -0.3714 0.0000 0.3007 0.1822 5.0319
8 Cl :dyz -0.3422 -0.0000 -0.1568 -0.1439 -0.0087
9 Cl :dyz 0.2638 0.0000 0.2528 0.3056 0.0113
10 Cl :fxxy 0.1024 0.6124 0.0700 0.1019 1.0728
11 Cl :fyyy 0.1024 -0.2041 0.0700 0.1019 1.0728
12 Cl :fyzz -0.6073 -0.0000 -0.1885 -0.0894 1.0589
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0084 0.0397 -0.0880 0.9966
2 Cl :dxy 0.1647 -1.2339 -0.0188 0.0737
3 Cl :dxy 0.8926 0.8671 0.0214 -0.0919
4 Cl :fxyz -0.0043 -0.0093 0.9933 0.1192
Total CPU time used in SIRIUS : 0.14 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 10:12:04 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 : -460.2878874699152902
Iter. 1: Coupled cluster CC2 energy : -460.2878609689575455
Iter. 2: Coupled cluster CC2 energy : -460.2892721251595844
Iter. 3: Coupled cluster CC2 energy : -460.2894594287760697
Iter. 4: Coupled cluster CC2 energy : -460.2894367848574575
Iter. 5: Coupled cluster CC2 energy : -460.2894342758693256
Iter. 6: Coupled cluster CC2 energy : -460.2894369303342046
Iter. 7: Coupled cluster CC2 energy : -460.2894368974257873
Iter. 8: Coupled cluster CC2 energy : -460.2894367909652829
Iter. 9: Coupled cluster CC2 energy : -460.2894368086999179
Iter. 10: Coupled cluster CC2 energy : -460.2894368082513097
CC2 energy converged to within 0.10D-07 is -460.289436808251
Final 2-norm of the CC vector function: 2.60430179D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0358039191
Total MP2 energy: -460.2878874699
Total CC2 energy: -460.2894368083
+--------------------------------------------+
! 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. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3411021466 9.2818615650
2 0.5885701675 16.0158089619
3 0.6362681443 17.3137369341
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.948334661688136
@@ 1 2 -459.700866640768083
@@ 1 3 -459.653168663988197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9778 %
Double Excitation Contribution : 3.0222 %
||T1||/||T2|| : 5.6646
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 | | 0.961769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.068440 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.050263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3379 %
Double Excitation Contribution : 3.6621 %
||T1||/||T2|| : 5.1290
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 | | 0.882794 |
| 1 1 | 3 5 | 87 | | -0.285335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.086689 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.047313 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.045150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5994 %
Double Excitation Contribution : 4.4006 %
||T1||/||T2|| : 4.6609
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 | | 0.288609 |
| 1 1 | 2 5 | 86 | | 0.285799 |
| 1 1 | 3 5 | 87 | | 0.689987 |
| 2 2 | 1 2 | 116 | | 0.355109 |
| 3 3 | 1 2 | 136 | | 0.355109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.048267 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.070546 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.042525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195550
Printed all double excitations greater than 0.041955
--------------------------
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. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1679841657 4.5710816733
2 0.5410553434 14.7228648293
3 0.5462820213 14.8650899686
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.121452642580095
@@ 1 2 -459.748381464805959
@@ 1 3 -459.743154786950356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5416 %
Double Excitation Contribution (+/-): 0.1199 % / 0.3385 %
||T1||/||T2|| : 14.7355
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 | | 0.962400 |
| 1 1 | 2 5 | 86 | | -0.211077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015240 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.014324 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.014021 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.014725 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.014725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.013541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3034 %
Double Excitation Contribution (+/-): 0.1795 % / 0.5171 %
||T1||/||T2|| : 11.9393
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 | | 0.939022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.020269 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.018384 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.017797 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.018328 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.018328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016693
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 : 99.3194 %
Double Excitation Contribution (+/-): 0.2518 % / 0.4287 %
||T1||/||T2|| : 12.0804
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 | | 0.678242 |
| 3 3 | 1 2 | 136 | | 0.678242 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.022139 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.022139 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016499
*******************************************************************************
--------------------------
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 0.1634647905 4.4481032198
2 0.4806490343 13.0791255422
3 0.5419137459 14.7462231485
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.125972017725189
@@ 2 2 -459.808787773960887
@@ 2 3 -459.747523062345806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9536 %
Double Excitation Contribution : 5.0464 %
||T1||/||T2|| : 4.3377
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 | | 0.959805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.045026 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.144085 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.051958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6819 %
Double Excitation Contribution : 5.3181 %
||T1||/||T2|| : 4.2194
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 | | 0.939122 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.142652 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.075889 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.057006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194609
Printed all double excitations greater than 0.046122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3645 %
Double Excitation Contribution : 3.6355 %
||T1||/||T2|| : 5.1485
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 | | 0.963280 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.040680 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.053614 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.068641 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.049137 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.047912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038134
*******************************************************************************
--------------------------
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 0.1448758063 3.9422712280
2 0.4664097848 12.6916558525
3 0.5249648045 14.2850189908
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.144561001949171
@@ 2 2 -459.823027023486816
@@ 2 3 -459.764472003793799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7855 %
Double Excitation Contribution (+/-): 0.2111 % / 1.0034 %
||T1||/||T2|| : 9.0188
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 | | 0.974310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.025704 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.059876 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.024591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4152 %
Double Excitation Contribution (+/-): 0.4983 % / 1.0865 %
||T1||/||T2|| : 7.8803
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 | | 0.912022 |
| 1 2 | 3 2 | 74 | | -0.320201 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.052514 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.064442 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028159 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.026760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7257 %
Double Excitation Contribution (+/-): 0.3922 % / 0.8820 %
||T1||/||T2|| : 8.8020
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 | | 0.286939 |
| 1 2 | 3 2 | 74 | | 0.939401 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.024177 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.034137 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.034861 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.026014 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023734 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | (-) 10670 | 0.024886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022577
*******************************************************************************
--------------------------
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 0.1634647905 4.4481032198
2 0.4806490343 13.0791255422
3 0.5419137459 14.7462231485
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.125972017725189
@@ 3 2 -459.808787773960887
@@ 3 3 -459.747523062345806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9536 %
Double Excitation Contribution : 5.0464 %
||T1||/||T2|| : 4.3377
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 | | 0.959805 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.144085 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.051958 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.045026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6819 %
Double Excitation Contribution : 5.3181 %
||T1||/||T2|| : 4.2194
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 | | 0.939122 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.057006 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.075889 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.142652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194609
Printed all double excitations greater than 0.046122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3645 %
Double Excitation Contribution : 3.6355 %
||T1||/||T2|| : 5.1485
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 | | 0.963280 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.040680 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.047912 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.053614 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.049137 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.068641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038134
*******************************************************************************
--------------------------
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 0.1448758063 3.9422712280
2 0.4664097848 12.6916558525
3 0.5249648045 14.2850189908
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.144561001949171
@@ 3 2 -459.823027023486816
@@ 3 3 -459.764472003793799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7855 %
Double Excitation Contribution (+/-): 0.2111 % / 1.0034 %
||T1||/||T2|| : 9.0188
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 | | 0.974310 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.059876 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.024591 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.025704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4152 %
Double Excitation Contribution (+/-): 0.4983 % / 1.0865 %
||T1||/||T2|| : 7.8803
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 | | 0.912022 |
| 1 3 | 3 2 | 82 | | -0.320201 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.026760 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028159 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.052514 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.064442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7257 %
Double Excitation Contribution (+/-): 0.3922 % / 0.8820 %
||T1||/||T2|| : 8.8020
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 | | 0.286939 |
| 1 3 | 3 2 | 82 | | 0.939401 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.024177 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | (-) 11830 | 0.024886 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.034137 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.034861 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023734 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.026014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022577
*******************************************************************************
--------------------------
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 0.5951587764 16.1950941298
2 0.5968109075 16.2400509055
3 0.6565006386 17.8642911108
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.694278031878241
@@ 4 2 -459.692625900721737
@@ 4 3 -459.632936169658365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8648 %
Double Excitation Contribution : 3.1352 %
||T1||/||T2|| : 5.5584
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 | | 0.686906 |
| 3 2 | 1 2 | 31 | | 0.686906 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044624 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.045626 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.037932 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.045626 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044624 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.037932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9758 %
Double Excitation Contribution : 3.0242 %
||T1||/||T2|| : 5.6627
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 | | 0.682424 |
| 3 2 | 1 2 | 31 | | -0.682424 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035857 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.045711 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035857 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.045711 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035857 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0679 %
Double Excitation Contribution : 2.9321 %
||T1||/||T2|| : 5.7537
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 | | -0.677954 |
| 3 2 | 2 2 | 32 | | 0.677954 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.036132 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.036132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034247
*******************************************************************************
--------------------------
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 0.5749334764 15.6447357218
2 0.5988708933 16.2961059694
3 0.6294674609 17.1286809265
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.714503331839865
@@ 4 2 -459.690565914963770
@@ 4 3 -459.659969347339654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1230 %
Double Excitation Contribution (+/-): 0.2486 % / 0.6285 %
||T1||/||T2|| : 10.6311
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 | | 0.688262 |
| 3 2 | 1 2 | 31 | | 0.688262 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.022185 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.022185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9892 %
Double Excitation Contribution (+/-): 0.2612 % / 0.7495 %
||T1||/||T2|| : 9.8962
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 | | 0.691125 |
| 3 2 | 1 2 | 31 | | -0.691125 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021597 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.023162 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.023162 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1925 %
Double Excitation Contribution (+/-): 0.2265 % / 0.5810 %
||T1||/||T2|| : 11.0830
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 | | -0.678417 |
| 3 2 | 2 2 | 32 | | -0.678417 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.019011 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.019011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017973
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 : -460.2894368082513097
Iter. 1: Coupled cluster CCSD energy : -460.3024369773729063
Iter. 2: Coupled cluster CCSD energy : -460.3091439355213765
Iter. 3: Coupled cluster CCSD energy : -460.3089491564251148
Iter. 4: Coupled cluster CCSD energy : -460.3090244503969188
Iter. 5: Coupled cluster CCSD energy : -460.3090383576501949
Iter. 6: Coupled cluster CCSD energy : -460.3090397416788164
Iter. 7: Coupled cluster CCSD energy : -460.3090394385397417
Iter. 8: Coupled cluster CCSD energy : -460.3090400904604280
Iter. 9: Coupled cluster CCSD energy : -460.3090399327585942
Iter. 10: Coupled cluster CCSD energy : -460.3090399009802809
Iter. 11: Coupled cluster CCSD energy : -460.3090398907968392
Iter. 12: Coupled cluster CCSD energy : -460.3090398980580176
CCSD energy converged to within 0.10D-07 is -460.309039898058
Final 2-norm of the CC vector function: 1.97448609D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0358039191
Total RSTAR energy: -460.2894368083
Total CCSD energy: -460.3090398981
+--------------------------------------------+
! 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 0.3391987857 9.2300684820
2 0.5613831859 15.2760135609
3 0.5829647488 15.8632777594
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.969841112330187
@@ 1 2 -459.747656712143510
@@ 1 3 -459.726075149296548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0899 %
Double Excitation Contribution : 5.9101 %
||T1||/||T2|| : 3.9900
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 | | 0.943506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.142559 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.062275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194000
Printed all double excitations greater than 0.048621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6631 %
Double Excitation Contribution : 39.3369 %
||T1||/||T2|| : 1.2418
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 | | -0.598617 |
| 1 1 | 2 5 | 86 | | -0.369410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | 0.128001 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.371562 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.241729 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.172672 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.172672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8760
Printed all single excitations greater than 0.155773
Printed all double excitations greater than 0.125438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8034 %
Double Excitation Contribution : 14.1966 %
||T1||/||T2|| : 2.4584
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 | | -0.442520 |
| 1 1 | 2 5 | 86 | | 0.687823 |
| 1 1 | 3 5 | 87 | | -0.286570 |
| 2 2 | 1 2 | 116 | | -0.198882 |
| 3 3 | 1 2 | 136 | | -0.198882 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | 0.138477 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.099082 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.098959 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.098959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.185260
Printed all double excitations greater than 0.075357
--------------------------
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 0.1687181129 4.5910533942
2 0.5400369222 14.6951521787
3 0.5433216389 14.7845338651
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.140321785126332
@@ 1 2 -459.769002975813976
@@ 1 3 -459.765718259178925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.1241 % / 0.4929 %
||T1||/||T2|| : 12.6916
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 | | 0.961270 |
| 1 1 | 2 5 | 86 | | -0.212592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.017191 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.017732 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.016613 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.017157 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.017157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7938 %
Double Excitation Contribution (+/-): 0.1661 % / 1.0401 %
||T1||/||T2|| : 9.0501
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 | | 0.224225 |
| 1 1 | 2 5 | 86 | | 0.901740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.026799 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.026573 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.022212 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.022155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9898 %
Double Excitation Contribution (+/-): 0.2562 % / 0.7540 %
||T1||/||T2|| : 9.8991
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 | | 0.674496 |
| 3 3 | 1 2 | 136 | | 0.674496 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.030010 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.030010 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.025649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020102
*******************************************************************************
--------------------------
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 0.1550863780 4.2201150164
2 0.4796243907 13.0512435707
3 0.5393947234 14.6776770605
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.153953520099151
@@ 2 2 -459.829415507397812
@@ 2 3 -459.769645174614311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6846 %
Double Excitation Contribution : 10.3154 %
||T1||/||T2|| : 2.9486
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 | | 0.930504 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.240040 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.078114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.189404
Printed all double excitations greater than 0.064235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6216 %
Double Excitation Contribution : 8.3784 %
||T1||/||T2|| : 3.3069
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 | | 0.902829 |
| 1 2 | 3 2 | 74 | | -0.242315 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.101632 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.071507 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.165875 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.072634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191438
Printed all double excitations greater than 0.057891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9969 %
Double Excitation Contribution : 5.0031 %
||T1||/||T2|| : 4.3575
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 | | 0.218056 |
| 1 2 | 3 2 | 74 | | 0.942755 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.061567 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.059618 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.077672 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.049803 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.046223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194933
Printed all double excitations greater than 0.044735
*******************************************************************************
--------------------------
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 0.1401341096 3.8132430968
2 0.4641817857 12.6310289145
3 0.5239309307 14.2568858549
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.168905788475627
@@ 2 2 -459.844858112336510
@@ 2 3 -459.785108967354518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6900 %
Double Excitation Contribution (+/-): 0.1477 % / 2.1623 %
||T1||/||T2|| : 6.5031
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 | | 0.967101 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.106395 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.039345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2168 %
Double Excitation Contribution (+/-): 0.4171 % / 2.3661 %
||T1||/||T2|| : 5.9102
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 | | 0.875319 |
| 1 2 | 3 2 | 74 | | -0.383970 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.082577 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.045564 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.084474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1604 %
Double Excitation Contribution (+/-): 0.2592 % / 1.5804 %
||T1||/||T2|| : 7.3047
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 | | 0.359897 |
| 1 2 | 3 2 | 74 | | 0.903115 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.069771 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.035262 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.028595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027127
*******************************************************************************
--------------------------
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 0.1550863780 4.2201150164
2 0.4796243907 13.0512435707
3 0.5393947234 14.6776770605
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.153953520099151
@@ 3 2 -459.829415507397812
@@ 3 3 -459.769645174614311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6846 %
Double Excitation Contribution : 10.3154 %
||T1||/||T2|| : 2.9486
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 | | 0.930504 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.240040 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.078114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.189404
Printed all double excitations greater than 0.064235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6216 %
Double Excitation Contribution : 8.3784 %
||T1||/||T2|| : 3.3069
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 | | 0.902829 |
| 1 3 | 3 2 | 82 | | -0.242315 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.101632 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.071507 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.072634 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.165875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191438
Printed all double excitations greater than 0.057891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9969 %
Double Excitation Contribution : 5.0031 %
||T1||/||T2|| : 4.3575
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 | | 0.218056 |
| 1 3 | 3 2 | 82 | | 0.942755 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.061567 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.046223 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.059618 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.049803 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.077672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194933
Printed all double excitations greater than 0.044735
*******************************************************************************
--------------------------
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 0.1401341096 3.8132430968
2 0.4641817857 12.6310289145
3 0.5239309307 14.2568858549
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.168905788475627
@@ 3 2 -459.844858112336510
@@ 3 3 -459.785108967354518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6900 %
Double Excitation Contribution (+/-): 0.1477 % / 2.1623 %
||T1||/||T2|| : 6.5031
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 | | 0.967101 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.106395 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.039345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2168 %
Double Excitation Contribution (+/-): 0.4171 % / 2.3661 %
||T1||/||T2|| : 5.9102
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 | | 0.875319 |
| 1 3 | 3 2 | 82 | | -0.383970 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.082577 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.045564 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.084474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1604 %
Double Excitation Contribution (+/-): 0.2592 % / 1.5804 %
||T1||/||T2|| : 7.3047
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 | | 0.359897 |
| 1 3 | 3 2 | 82 | | 0.903115 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.069771 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.035262 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.028595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027127
*******************************************************************************
--------------------------
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 0.5898260468 16.0499831762
2 0.5911332278 16.0855533822
3 0.6330796106 17.2269725187
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.719213851268762
@@ 4 2 -459.717906670211164
@@ 4 3 -459.675960287486987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9548 %
Double Excitation Contribution : 5.0452 %
||T1||/||T2|| : 4.3383
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 | | 0.681293 |
| 3 2 | 1 2 | 31 | | 0.681293 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.052031 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.054349 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.054314 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.054314 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.054349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3841 %
Double Excitation Contribution : 4.6159 %
||T1||/||T2|| : 4.5458
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 | | 0.677656 |
| 3 2 | 1 2 | 31 | | -0.677656 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.055795 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.055795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0605 %
Double Excitation Contribution : 86.9395 %
||T1||/||T2|| : 0.3876
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 | | 0.251264 |
| 3 2 | 2 2 | 32 | | 0.251264 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.857186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.072279
Printed all double excitations greater than 0.186483
*******************************************************************************
--------------------------
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 0.5712749772 15.5451828951
2 0.5811429869 15.8137050975
3 0.5943001092 16.1717286079
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.737764920821348
@@ 4 2 -459.727896911154858
@@ 4 3 -459.714739788841371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8368 %
Double Excitation Contribution (+/-): 0.2041 % / 0.9591 %
||T1||/||T2|| : 9.2180
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 | | 0.688247 |
| 3 2 | 1 2 | 31 | | 0.688247 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.028885 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.028885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.5472 %
Double Excitation Contribution (+/-): 0.2672 % / 53.1856 %
||T1||/||T2|| : 0.9332
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 | | 0.479412 |
| 3 2 | 1 2 | 31 | | -0.479412 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.670018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.136451
Printed all double excitations greater than 0.146223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2471 %
Double Excitation Contribution (+/-): 0.2199 % / 2.5331 %
||T1||/||T2|| : 5.9435
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 | | 0.681945 |
| 3 2 | 1 2 | 31 | | -0.681945 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.109270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033184
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 : -460.3090398980580176
Iter. 1: Coupled cluster CC3 energy : -460.3185907423394383
Iter. 2: Coupled cluster CC3 energy : -460.3190372120971574
Iter. 3: Coupled cluster CC3 energy : -460.3193952185931153
Iter. 4: Coupled cluster CC3 energy : -460.3194237220573655
Iter. 5: Coupled cluster CC3 energy : -460.3194154834228016
Iter. 6: Coupled cluster CC3 energy : -460.3194152085706605
Iter. 7: Coupled cluster CC3 energy : -460.3194153131758526
Iter. 8: Coupled cluster CC3 energy : -460.3194150129220361
Iter. 9: Coupled cluster CC3 energy : -460.3194149990003439
Iter. 10: Coupled cluster CC3 energy : -460.3194149950170981
CC3 energy converged to within 0.10D-07 is -460.319414995017
Final 2-norm of the CC vector function: 5.76812402D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0358039191
Total RSTAR energy: -460.3090398981
Total CC3 energy: -460.3194149950
+--------------------------------------------+
! 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= 0.582965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3332585861 9.0684274264
2 0.5127574038 13.9528387209
3 0.5738711243 15.6158276493
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.986156408961619
@@ 1 2 -459.806657591233773
@@ 1 3 -459.745543870754318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6939 %
Double Excitation Contribution : 7.3061 %
||T1||/||T2|| : 3.5619
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 | | 0.938212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.170621 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.058625 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.060943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192555
Printed all double excitations greater than 0.054060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4977 %
Double Excitation Contribution : 64.5023 %
||T1||/||T2|| : 0.7418
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 | | -0.481191 |
| 1 1 | 1 5 | 85 | | -0.167876 |
| 1 1 | 2 5 | 86 | | -0.194824 |
| 1 1 | 6 5 | 90 | | 0.137665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.432346 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.214978 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.351354 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.351354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8926
Printed all single excitations greater than 0.119160
Printed all double excitations greater than 0.160627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2656 %
Double Excitation Contribution : 20.7344 %
||T1||/||T2|| : 1.9552
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 | | -0.203529 |
| 1 1 | 2 5 | 86 | | 0.771944 |
| 1 1 | 3 5 | 87 | | -0.293521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | 0.109678 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.171065 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.165690 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.158134 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.158134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.178062
Printed all double excitations greater than 0.091070
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= 0.573871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333299 9.069526
2 0.513031 13.960280
3 0.573934 15.617538
Converged root to diff. -0.000063 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.745481034668899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6994 %
Double Excitation Contribution : 7.3006 %
||T1||/||T2|| : 3.5633
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 | | 0.938236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.170514 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.058592 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.060953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6101 %
Double Excitation Contribution : 64.3899 %
||T1||/||T2|| : 0.7437
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 | | -0.481954 |
| 1 1 | 1 5 | 85 | | -0.167853 |
| 1 1 | 2 5 | 86 | | -0.195340 |
| 1 1 | 6 5 | 90 | | 0.137825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.432419 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.215288 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.350409 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.350409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8925
Printed all single excitations greater than 0.119348
Printed all double excitations greater than 0.160487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3579 %
Double Excitation Contribution : 20.6421 %
||T1||/||T2|| : 1.9607
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 | | -0.204745 |
| 1 1 | 2 5 | 86 | | 0.772073 |
| 1 1 | 3 5 | 87 | | -0.293602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | 0.109864 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.169833 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.165057 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.157522 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.157522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.178166
Printed all double excitations greater than 0.090867
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= 0.513031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333556 9.076515
2 0.514784 14.007996
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= 0.514784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333550 9.076347
2 0.514740 14.006787
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.804675039002859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7332 %
Double Excitation Contribution : 7.2668 %
||T1||/||T2|| : 3.5723
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 | | 0.938358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.169886 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.058357 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.061031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192596
Printed all double excitations greater than 0.053914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3356 %
Double Excitation Contribution : 63.6644 %
||T1||/||T2|| : 0.7555
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 | | -0.486973 |
| 1 1 | 1 5 | 85 | | -0.167740 |
| 1 1 | 2 5 | 86 | | -0.198517 |
| 1 1 | 6 5 | 90 | | 0.138745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.432759 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.217183 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.344325 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.344325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8919
Printed all single excitations greater than 0.120558
Printed all double excitations greater than 0.159580
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334249 9.095383
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334247 9.095326
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.985167919437856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8264 %
Double Excitation Contribution : 7.1736 %
||T1||/||T2|| : 3.5972
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 | | 0.938705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.168083 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.057693 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.061248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192693
Printed all double excitations greater than 0.053567
--------------------------
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= 0.543322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1703549903 4.6355950922
2 0.5379280415 14.6377666152
3 0.5420624930 14.7502707617
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.149060004749742
@@ 1 2 -459.781486953494891
@@ 1 3 -459.777352502059273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.1411 % / 0.5603 %
||T1||/||T2|| : 11.8984
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 | | 0.961318 |
| 1 1 | 2 5 | 86 | | -0.211553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019492 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019463 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017781 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018660 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0804 %
Double Excitation Contribution (+/-): 0.2116 % / 1.7079 %
||T1||/||T2|| : 7.1481
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 | | 0.350226 |
| 1 1 | 2 5 | 86 | | 0.831464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.046271 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.032121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9040
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5863 %
Double Excitation Contribution (+/-): 0.2977 % / 1.1160 %
||T1||/||T2|| : 8.3510
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 | | -0.212163 |
| 2 2 | 1 2 | 116 | | 0.656622 |
| 3 3 | 1 2 | 136 | | 0.656622 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.039318 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.039318 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023779
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= 0.542062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170355 4.635599
2 0.537929 14.637793
3 0.542061 14.750241
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.777353589186021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.1411 % / 0.5603 %
||T1||/||T2|| : 11.8984
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 | | 0.961318 |
| 1 1 | 2 5 | 86 | | -0.211554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019492 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019463 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017781 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018660 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0804 %
Double Excitation Contribution (+/-): 0.2116 % / 1.7080 %
||T1||/||T2|| : 7.1480
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 | | 0.350247 |
| 1 1 | 2 5 | 86 | | 0.831439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.046273 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.032121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9040
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5863 %
Double Excitation Contribution (+/-): 0.2977 % / 1.1160 %
||T1||/||T2|| : 8.3509
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 | | -0.212168 |
| 2 2 | 1 2 | 116 | | 0.656623 |
| 3 3 | 1 2 | 136 | | 0.656623 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.039318 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.039318 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023780
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= 0.537929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170356 4.635611
2 0.537932 14.637877
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.781482910484272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.1411 % / 0.5603 %
||T1||/||T2|| : 11.8984
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 | | 0.961318 |
| 1 1 | 2 5 | 86 | | -0.211554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019492 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019463 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017781 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018660 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0804 %
Double Excitation Contribution (+/-): 0.2116 % / 1.7080 %
||T1||/||T2|| : 7.1480
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 | | 0.350248 |
| 1 1 | 2 5 | 86 | | 0.831438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.046273 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.032121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9040
Printed all single excitations greater than 0.198071
Printed all double excitations greater than 0.027710
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170611 4.642565
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170611 4.642564
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 -460.148803905055445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3091 %
Double Excitation Contribution (+/-): 0.1389 % / 0.5520 %
||T1||/||T2|| : 11.9894
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 | | 0.961313 |
| 1 1 | 2 5 | 86 | | -0.211701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019131 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019243 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017676 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018504 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016624
*******************************************************************************
--------------------------
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= 0.539395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1464456121 3.9849878171
2 0.4734596920 12.8834935878
3 0.5300753497 14.4240840022
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.172969382904512
@@ 2 2 -459.845955302983839
@@ 2 3 -459.789339645269649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2812 %
Double Excitation Contribution : 13.7188 %
||T1||/||T2|| : 2.5078
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 | | 0.911636 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.290399 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.088125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.185775
Printed all double excitations greater than 0.074078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8122 %
Double Excitation Contribution : 14.1878 %
||T1||/||T2|| : 2.4593
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 | | 0.202600 |
| 1 2 | 2 2 | 73 | | 0.869021 |
| 1 2 | 3 2 | 74 | | -0.223302 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.191713 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.081202 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.220723 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.082508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.185270
Printed all double excitations greater than 0.075333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7880 %
Double Excitation Contribution : 69.2120 %
||T1||/||T2|| : 0.6670
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 | | 0.192360 |
| 1 2 | 2 2 | 73 | | -0.311638 |
| 1 2 | 3 2 | 74 | | -0.368508 |
| 1 2 | 6 2 | 77 | | -0.165418 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.785707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.110974
Printed all double excitations greater than 0.166388
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= 0.530075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146491 3.986215
2 0.473483 12.884139
3 0.530281 14.429692
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= 0.530281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146490 3.986191
2 0.473484 12.884145
3 0.530277 14.429569
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.789138069378964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2973 %
Double Excitation Contribution : 13.7027 %
||T1||/||T2|| : 2.5096
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 | | 0.911729 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.290166 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.088094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.185793
Printed all double excitations greater than 0.074034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8517 %
Double Excitation Contribution : 14.1483 %
||T1||/||T2|| : 2.4633
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 | | 0.202355 |
| 1 2 | 2 2 | 73 | | 0.869277 |
| 1 2 | 3 2 | 74 | | -0.223377 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.191155 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.081196 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.220424 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.082454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.185312
Printed all double excitations greater than 0.075228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4240 %
Double Excitation Contribution : 68.5760 %
||T1||/||T2|| : 0.6769
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 | | 0.191054 |
| 1 2 | 2 2 | 73 | | -0.311558 |
| 1 2 | 3 2 | 74 | | -0.377856 |
| 1 2 | 6 2 | 77 | | -0.164925 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.781951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.112114
Printed all double excitations greater than 0.165621
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= 0.473484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146755 3.993405
2 0.473636 12.888281
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= 0.473636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146754 3.993387
2 0.473636 12.888280
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.845779388825918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3938 %
Double Excitation Contribution : 13.6062 %
||T1||/||T2|| : 2.5198
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 | | 0.912278 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.288788 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.087871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.185897
Printed all double excitations greater than 0.073773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0855 %
Double Excitation Contribution : 13.9145 %
||T1||/||T2|| : 2.4873
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 | | 0.200877 |
| 1 2 | 2 2 | 73 | | 0.870805 |
| 1 2 | 3 2 | 74 | | -0.223698 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.187780 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.081202 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.218590 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.082177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185564
Printed all double excitations greater than 0.074604
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148113 4.030358
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148108 4.030229
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.171306801014111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8482 %
Double Excitation Contribution : 13.1518 %
||T1||/||T2|| : 2.5697
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 | | 0.914854 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.282265 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.086809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.186385
Printed all double excitations greater than 0.072531
*******************************************************************************
--------------------------
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= 0.523931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1341413422 3.6501716001
2 0.4548358305 12.3767125366
3 0.4875241671 13.2662074221
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.185273652851663
@@ 2 2 -459.864579164501777
@@ 2 3 -459.831890827936206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9025 %
Double Excitation Contribution (+/-): 0.1753 % / 2.9223 %
||T1||/||T2|| : 5.5932
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 | | 0.962372 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.130736 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.044732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7947 %
Double Excitation Contribution (+/-): 1.0345 % / 10.1708 %
||T1||/||T2|| : 2.8150
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 | | 0.258513 |
| 1 2 | 2 2 | 73 | | 0.813792 |
| 1 2 | 3 2 | 74 | | -0.372185 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.260222 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.080325 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.127992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188462
Printed all double excitations greater than 0.066949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4508 %
Double Excitation Contribution (+/-): 0.5495 % / 34.9998 %
||T1||/||T2|| : 1.3465
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 | | -0.175672 |
| 1 2 | 2 2 | 73 | | 0.689457 |
| 1 2 | 6 2 | 77 | | 0.296335 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.557707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.160562
Printed all double excitations greater than 0.119246
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= 0.487524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134273 3.653764
2 0.455118 12.384391
3 0.488296 13.287219
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= 0.488296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134272 3.653733
2 0.455115 12.384317
3 0.488283 13.286858
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.831131930076481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9179 %
Double Excitation Contribution (+/-): 0.1747 % / 2.9074 %
||T1||/||T2|| : 5.6076
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 | | 0.962474 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.130266 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.044660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1990 %
Double Excitation Contribution (+/-): 1.0116 % / 9.7895 %
||T1||/||T2|| : 2.8737
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 | | 0.255295 |
| 1 2 | 2 2 | 73 | | 0.817073 |
| 1 2 | 3 2 | 74 | | -0.372354 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.253954 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.079308 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.126946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188890
Printed all double excitations greater than 0.065730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4669 %
Double Excitation Contribution (+/-): 0.5716 % / 35.9615 %
||T1||/||T2|| : 1.3180
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 | | -0.180479 |
| 1 2 | 2 2 | 73 | | 0.680747 |
| 1 2 | 6 2 | 77 | | 0.299180 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.565368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.159332
Printed all double excitations greater than 0.120885
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= 0.455115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134385 3.656795
2 0.455356 12.390872
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= 0.455356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134385 3.656791
2 0.455356 12.390875
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 -459.864058704275180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9315 %
Double Excitation Contribution (+/-): 0.1742 % / 2.8943 %
||T1||/||T2|| : 5.6204
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 | | 0.962562 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.129866 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.044592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5451 %
Double Excitation Contribution (+/-): 0.9918 % / 9.4632 %
||T1||/||T2|| : 2.9266
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 | | 0.252452 |
| 1 2 | 2 2 | 73 | | 0.819757 |
| 1 2 | 3 2 | 74 | | -0.372758 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.248492 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.078426 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.126011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189256
Printed all double excitations greater than 0.064668
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135402 3.684476
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135401 3.684461
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.184013534419933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0408 %
Double Excitation Contribution (+/-): 0.1703 % / 2.7889 %
||T1||/||T2|| : 5.7265
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 | | 0.963261 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.126603 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.044008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.034405
*******************************************************************************
--------------------------
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= 0.539395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1464456121 3.9849878171
2 0.4734596920 12.8834935878
3 0.5300753497 14.4240840022
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.172969382904512
@@ 3 2 -459.845955302983839
@@ 3 3 -459.789339645269649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2812 %
Double Excitation Contribution : 13.7188 %
||T1||/||T2|| : 2.5078
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 | | 0.911636 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.290399 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.088125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.185775
Printed all double excitations greater than 0.074078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8122 %
Double Excitation Contribution : 14.1878 %
||T1||/||T2|| : 2.4593
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 | | 0.202600 |
| 1 3 | 2 2 | 81 | | 0.869021 |
| 1 3 | 3 2 | 82 | | -0.223302 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.191713 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.081202 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.082508 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.220723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.185270
Printed all double excitations greater than 0.075333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7880 %
Double Excitation Contribution : 69.2120 %
||T1||/||T2|| : 0.6670
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 | | 0.192360 |
| 1 3 | 2 2 | 81 | | -0.311638 |
| 1 3 | 3 2 | 82 | | -0.368508 |
| 1 3 | 6 2 | 85 | | -0.165418 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.785707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.110974
Printed all double excitations greater than 0.166388
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= 0.530075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146491 3.986215
2 0.473483 12.884139
3 0.530281 14.429692
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= 0.530281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146490 3.986191
2 0.473484 12.884145
3 0.530277 14.429569
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.789138069378964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2973 %
Double Excitation Contribution : 13.7027 %
||T1||/||T2|| : 2.5096
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 | | 0.911729 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.290166 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.088094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.185793
Printed all double excitations greater than 0.074034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8517 %
Double Excitation Contribution : 14.1483 %
||T1||/||T2|| : 2.4633
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 | | 0.202355 |
| 1 3 | 2 2 | 81 | | 0.869277 |
| 1 3 | 3 2 | 82 | | -0.223377 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.191155 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.081196 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.082454 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.220424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.185312
Printed all double excitations greater than 0.075228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4240 %
Double Excitation Contribution : 68.5760 %
||T1||/||T2|| : 0.6769
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 | | 0.191054 |
| 1 3 | 2 2 | 81 | | -0.311558 |
| 1 3 | 3 2 | 82 | | -0.377856 |
| 1 3 | 6 2 | 85 | | -0.164925 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.781951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.112114
Printed all double excitations greater than 0.165621
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= 0.473484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146755 3.993405
2 0.473636 12.888281
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= 0.473636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146754 3.993387
2 0.473636 12.888280
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.845779388825918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3938 %
Double Excitation Contribution : 13.6062 %
||T1||/||T2|| : 2.5198
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 | | 0.912278 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.288788 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.087871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.185897
Printed all double excitations greater than 0.073773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0855 %
Double Excitation Contribution : 13.9145 %
||T1||/||T2|| : 2.4873
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 | | 0.200877 |
| 1 3 | 2 2 | 81 | | 0.870805 |
| 1 3 | 3 2 | 82 | | -0.223698 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.187780 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.081202 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.082177 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.218590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185564
Printed all double excitations greater than 0.074604
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148113 4.030358
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148108 4.030229
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.171306801014111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8482 %
Double Excitation Contribution : 13.1518 %
||T1||/||T2|| : 2.5697
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 | | 0.914854 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.282265 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.086809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.186385
Printed all double excitations greater than 0.072531
*******************************************************************************
--------------------------
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= 0.523931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1341413422 3.6501716001
2 0.4548358305 12.3767125366
3 0.4875241671 13.2662074221
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.185273652851663
@@ 3 2 -459.864579164501777
@@ 3 3 -459.831890827936206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9025 %
Double Excitation Contribution (+/-): 0.1753 % / 2.9223 %
||T1||/||T2|| : 5.5932
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 | | 0.962372 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.130736 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.044732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7947 %
Double Excitation Contribution (+/-): 1.0345 % / 10.1708 %
||T1||/||T2|| : 2.8150
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 | | 0.258513 |
| 1 3 | 2 2 | 81 | | 0.813792 |
| 1 3 | 3 2 | 82 | | -0.372185 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.260222 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.080325 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.127992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188462
Printed all double excitations greater than 0.066949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4508 %
Double Excitation Contribution (+/-): 0.5495 % / 34.9998 %
||T1||/||T2|| : 1.3465
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 | | -0.175672 |
| 1 3 | 2 2 | 81 | | 0.689457 |
| 1 3 | 6 2 | 85 | | 0.296335 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.557707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.160562
Printed all double excitations greater than 0.119246
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= 0.487524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134273 3.653764
2 0.455118 12.384391
3 0.488296 13.287219
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= 0.488296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134272 3.653733
2 0.455115 12.384317
3 0.488283 13.286858
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.831131930076481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9179 %
Double Excitation Contribution (+/-): 0.1747 % / 2.9074 %
||T1||/||T2|| : 5.6076
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 | | 0.962474 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.130266 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.044660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1990 %
Double Excitation Contribution (+/-): 1.0116 % / 9.7895 %
||T1||/||T2|| : 2.8737
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 | | 0.255295 |
| 1 3 | 2 2 | 81 | | 0.817073 |
| 1 3 | 3 2 | 82 | | -0.372354 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.253954 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.079308 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.126946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188890
Printed all double excitations greater than 0.065730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4669 %
Double Excitation Contribution (+/-): 0.5716 % / 35.9615 %
||T1||/||T2|| : 1.3180
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 | | -0.180479 |
| 1 3 | 2 2 | 81 | | 0.680747 |
| 1 3 | 6 2 | 85 | | 0.299180 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.565368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.159332
Printed all double excitations greater than 0.120885
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= 0.455115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134385 3.656795
2 0.455356 12.390872
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= 0.455356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134385 3.656791
2 0.455356 12.390875
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 -459.864058704275180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9315 %
Double Excitation Contribution (+/-): 0.1742 % / 2.8943 %
||T1||/||T2|| : 5.6204
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 | | 0.962562 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.129866 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.044592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5451 %
Double Excitation Contribution (+/-): 0.9918 % / 9.4632 %
||T1||/||T2|| : 2.9266
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 | | 0.252452 |
| 1 3 | 2 2 | 81 | | 0.819757 |
| 1 3 | 3 2 | 82 | | -0.372758 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.248492 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.078426 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.126011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189256
Printed all double excitations greater than 0.064668
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135402 3.684476
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135401 3.684461
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.184013534419933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0408 %
Double Excitation Contribution (+/-): 0.1703 % / 2.7889 %
||T1||/||T2|| : 5.7265
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 | | 0.963261 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.126603 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.044008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.034405
*******************************************************************************
--------------------------
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= 0.633080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5149925045 14.0136589043
2 0.5881784218 16.0051490185
3 0.5891113707 16.0305358506
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.804422490551815
@@ 4 2 -459.731236573258172
@@ 4 3 -459.730303624315411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5504 %
Double Excitation Contribution : 99.4496 %
||T1||/||T2|| : 0.0744
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 | | -0.037290 |
| 2 3 | 2 2 | 52 | | 0.034991 |
| 3 2 | 1 2 | 31 | | -0.037290 |
| 3 2 | 2 2 | 32 | | 0.034991 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.941468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.014838
Printed all double excitations greater than 0.199449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8404 %
Double Excitation Contribution : 6.1596 %
||T1||/||T2|| : 3.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.675968 |
| 3 2 | 1 2 | 31 | | 0.675968 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057801 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.071601 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.071601 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193742
Printed all double excitations greater than 0.049637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1833 %
Double Excitation Contribution : 5.8167 %
||T1||/||T2|| : 4.0239
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 | | 0.673438 |
| 3 2 | 1 2 | 31 | | -0.673438 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.071117 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.071117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048236
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= 0.589111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517658 14.086199
2 0.588229 16.006522
3 0.589146 16.031475
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.730269129530484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5869 %
Double Excitation Contribution : 99.4131 %
||T1||/||T2|| : 0.0768
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 | | -0.039170 |
| 2 3 | 2 2 | 52 | | 0.035500 |
| 3 2 | 1 2 | 31 | | -0.039170 |
| 3 2 | 2 2 | 32 | | 0.035500 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.940625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.015321
Printed all double excitations greater than 0.199412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8561 %
Double Excitation Contribution : 6.1439 %
||T1||/||T2|| : 3.9085
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 | | 0.676006 |
| 3 2 | 1 2 | 31 | | 0.676006 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057699 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.071260 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.071260 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193759
Printed all double excitations greater than 0.049574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2092 %
Double Excitation Contribution : 5.7908 %
||T1||/||T2|| : 4.0334
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 | | 0.673523 |
| 3 2 | 1 2 | 31 | | -0.673523 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.070750 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.070750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194123
Printed all double excitations greater than 0.048128
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= 0.588229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517710 14.087619
2 0.588229 16.006535
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.731185637658029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5874 %
Double Excitation Contribution : 99.4126 %
||T1||/||T2|| : 0.0769
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 | | -0.039207 |
| 2 3 | 2 2 | 52 | | 0.035494 |
| 3 2 | 1 2 | 31 | | -0.039207 |
| 3 2 | 2 2 | 32 | | 0.035494 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.940622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.015328
Printed all double excitations greater than 0.199412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8559 %
Double Excitation Contribution : 6.1441 %
||T1||/||T2|| : 3.9084
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 | | 0.676005 |
| 3 2 | 1 2 | 31 | | 0.676005 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057698 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.071261 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.071261 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193759
Printed all double excitations greater than 0.049575
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521697 14.196103
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521480 14.190202
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521492 14.190524
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.797922803241363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6524 %
Double Excitation Contribution : 99.3476 %
||T1||/||T2|| : 0.0810
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 | | -0.042205 |
| 2 3 | 2 2 | 52 | | 0.036555 |
| 3 2 | 1 2 | 31 | | -0.042205 |
| 3 2 | 2 2 | 32 | | 0.036555 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.939359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.016154
Printed all double excitations greater than 0.199347
*******************************************************************************
--------------------------
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= 0.594300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4654042768 12.6642945902
2 0.5697621308 15.5040162485
3 0.5913978789 16.0927549050
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.854010718172390
@@ 4 2 -459.749652864253505
@@ 4 3 -459.728017116068997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9208 %
Double Excitation Contribution (+/-): 0.2530 % / 98.8263 %
||T1||/||T2|| : 0.0964
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 | | 0.045380 |
| 2 3 | 2 2 | 52 | | -0.046470 |
| 3 2 | 1 2 | 31 | | -0.045380 |
| 3 2 | 2 2 | 32 | | 0.046470 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.939023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.019191
Printed all double excitations greater than 0.199077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5176 %
Double Excitation Contribution (+/-): 0.2593 % / 1.2232 %
||T1||/||T2|| : 8.1521
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 | | 0.687862 |
| 3 2 | 1 2 | 31 | | 0.687862 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.036398 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.036398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.2909 % / 1.5067 %
||T1||/||T2|| : 7.3913
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 | | 0.689257 |
| 3 2 | 1 2 | 31 | | -0.689257 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028071 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.037226 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.037226 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
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= 0.591398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465582 12.669127
2 0.569759 15.503930
3 0.591395 16.092667
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.728020346059054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9231 %
Double Excitation Contribution (+/-): 0.2532 % / 98.8237 %
||T1||/||T2|| : 0.0965
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 | | 0.045492 |
| 2 3 | 2 2 | 52 | | -0.046483 |
| 3 2 | 1 2 | 31 | | -0.045492 |
| 3 2 | 2 2 | 32 | | 0.046483 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.938966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.019216
Printed all double excitations greater than 0.199075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5176 %
Double Excitation Contribution (+/-): 0.2593 % / 1.2232 %
||T1||/||T2|| : 8.1521
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 | | 0.687862 |
| 3 2 | 1 2 | 31 | | 0.687862 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.036398 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.036398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.2909 % / 1.5067 %
||T1||/||T2|| : 7.3912
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 | | 0.689257 |
| 3 2 | 1 2 | 31 | | -0.689257 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028071 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.037226 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.037226 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
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= 0.569759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466890 12.704726
2 0.569774 15.504340
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.749640982391270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9440 %
Double Excitation Contribution (+/-): 0.2544 % / 98.8016 %
||T1||/||T2|| : 0.0976
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 | | 0.046242 |
| 2 3 | 2 2 | 52 | | -0.046841 |
| 3 2 | 1 2 | 31 | | -0.046242 |
| 3 2 | 2 2 | 32 | | 0.046841 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.938540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.019432
Printed all double excitations greater than 0.199054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5204 %
Double Excitation Contribution (+/-): 0.2585 % / 1.2210 %
||T1||/||T2|| : 8.1601
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 | | 0.687869 |
| 3 2 | 1 2 | 31 | | 0.687869 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.036344 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.036344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024327
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472667 12.861933
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472362 12.853625
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472378 12.854062
Converged root to diff. -0.000016 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.847036902499838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0499 %
Double Excitation Contribution (+/-): 0.2590 % / 98.6911 %
||T1||/||T2|| : 0.1030
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 | | 0.050232 |
| 2 3 | 2 2 | 52 | | -0.048246 |
| 3 2 | 1 2 | 31 | | -0.050232 |
| 3 2 | 2 2 | 32 | | 0.048246 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.936689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.020493
Printed all double excitations greater than 0.198947
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0358039191
Total MP2 energy: -460.2878874699
Total CC2 energy: -460.2894368083
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3411021 | 9.28186 | 74863.267 | 96.98 |
| ^1A1 | 2 | 0.5885702 | 16.01581 | 129176.219 | 96.34 |
| ^1A1 | 3 | 0.6362681 | 17.31374 | 139644.715 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1679842 | 4.57108 | 36868.262 | 99.54 |
| ^3A1 | 2 | 0.5410553 | 14.72286 | 118747.921 | 99.30 |
| ^3A1 | 3 | 0.5462820 | 14.86509 | 119895.044 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1634648 | 4.44810 | 35876.374 | 94.95 |
| ^1B1 | 2 | 0.4806490 | 13.07913 | 105490.269 | 94.68 |
| ^1B1 | 3 | 0.5419137 | 14.74622 | 118936.319 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1448758 | 3.94227 | 31796.564 | 98.79 |
| ^3B1 | 2 | 0.4664098 | 12.69166 | 102365.115 | 98.42 |
| ^3B1 | 3 | 0.5249648 | 14.28502 | 115216.456 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1634648 | 4.44810 | 35876.374 | 94.95 |
| ^1B2 | 2 | 0.4806490 | 13.07913 | 105490.269 | 94.68 |
| ^1B2 | 3 | 0.5419137 | 14.74622 | 118936.319 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1448758 | 3.94227 | 31796.564 | 98.79 |
| ^3B2 | 2 | 0.4664098 | 12.69166 | 102365.115 | 98.42 |
| ^3B2 | 3 | 0.5249648 | 14.28502 | 115216.456 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5951588 | 16.19509 | 130622.252 | 96.86 |
| ^1A2 | 2 | 0.5968109 | 16.24005 | 130984.853 | 96.98 |
| ^1A2 | 3 | 0.6565006 | 17.86429 | 144085.234 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5749335 | 15.64474 | 126183.312 | 99.12 |
| ^3A2 | 2 | 0.5988709 | 16.29611 | 131436.967 | 98.99 |
| ^3A2 | 3 | 0.6294675 | 17.12868 | 138152.138 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9483346617
2 ^1A1 -459.7008666408
3 ^1A1 -459.6531686640
1 ^3A1 -460.1214526426
2 ^3A1 -459.7483814648
3 ^3A1 -459.7431547870
1 ^1B1 -460.1259720177
2 ^1B1 -459.8087877740
3 ^1B1 -459.7475230623
1 ^3B1 -460.1445610019
2 ^3B1 -459.8230270235
3 ^3B1 -459.7644720038
1 ^1B2 -460.1259720177
2 ^1B2 -459.8087877740
3 ^1B2 -459.7475230623
1 ^3B2 -460.1445610019
2 ^3B2 -459.8230270235
3 ^3B2 -459.7644720038
1 ^1A2 -459.6942780319
2 ^1A2 -459.6926259007
3 ^1A2 -459.6329361697
1 ^3A2 -459.7145033318
2 ^3A2 -459.6905659150
3 ^3A2 -459.6599693473
Total SCF energy: -460.0358039191
Total RSTAR energy: -460.2894368083
Total CCSD energy: -460.3090398981
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3391988 | 9.23007 | 74445.528 | 94.09 |
| ^1A1 | 2 | 0.5613832 | 15.27601 | 123209.367 | 60.66 |
| ^1A1 | 3 | 0.5829647 | 15.86328 | 127945.972 | 85.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1687181 | 4.59105 | 37029.345 | 99.38 |
| ^3A1 | 2 | 0.5400369 | 14.69515 | 118524.403 | 98.79 |
| ^3A1 | 3 | 0.5433216 | 14.78453 | 119245.315 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1550864 | 4.22012 | 34037.525 | 89.68 |
| ^1B1 | 2 | 0.4796244 | 13.05124 | 105265.385 | 91.62 |
| ^1B1 | 3 | 0.5393947 | 14.67768 | 118383.457 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1401341 | 3.81324 | 30755.882 | 97.69 |
| ^3B1 | 2 | 0.4641818 | 12.63103 | 101876.125 | 97.22 |
| ^3B1 | 3 | 0.5239309 | 14.25689 | 114989.547 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1550864 | 4.22012 | 34037.525 | 89.68 |
| ^1B2 | 2 | 0.4796244 | 13.05124 | 105265.385 | 91.62 |
| ^1B2 | 3 | 0.5393947 | 14.67768 | 118383.457 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1401341 | 3.81324 | 30755.882 | 97.69 |
| ^3B2 | 2 | 0.4641818 | 12.63103 | 101876.125 | 97.22 |
| ^3B2 | 3 | 0.5239309 | 14.25689 | 114989.547 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5898260 | 16.04998 | 129451.853 | 94.95 |
| ^1A2 | 2 | 0.5911332 | 16.08555 | 129738.746 | 95.38 |
| ^1A2 | 3 | 0.6330796 | 17.22697 | 138944.913 | 13.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5712750 | 15.54518 | 125380.364 | 98.84 |
| ^3A2 | 2 | 0.5811430 | 15.81371 | 127546.142 | 46.55 |
| ^3A2 | 3 | 0.5943001 | 16.17173 | 130433.796 | 97.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9698411123
2 ^1A1 -459.7476567121
3 ^1A1 -459.7260751493
1 ^3A1 -460.1403217851
2 ^3A1 -459.7690029758
3 ^3A1 -459.7657182592
1 ^1B1 -460.1539535201
2 ^1B1 -459.8294155074
3 ^1B1 -459.7696451746
1 ^3B1 -460.1689057885
2 ^3B1 -459.8448581123
3 ^3B1 -459.7851089674
1 ^1B2 -460.1539535201
2 ^1B2 -459.8294155074
3 ^1B2 -459.7696451746
1 ^3B2 -460.1689057885
2 ^3B2 -459.8448581123
3 ^3B2 -459.7851089674
1 ^1A2 -459.7192138513
2 ^1A2 -459.7179066702
3 ^1A2 -459.6759602875
1 ^3A2 -459.7377649208
2 ^3A2 -459.7278969112
3 ^3A2 -459.7147397888
Total SCF energy: -460.0358039191
Total RSTAR energy: -460.3090398981
Total CC3 energy: -460.3194149950
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3342471 | 9.09533 | 73358.753 | 92.83 |
| ^1A1 | 2 | 0.5147400 | 14.00679 | 112972.361 | 36.34 |
| ^1A1 | 3 | 0.5739340 | 15.61754 | 125963.943 | 79.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1706111 | 4.64256 | 37444.806 | 99.31 |
| ^3A1 | 2 | 0.5379321 | 14.63788 | 118062.445 | 98.08 |
| ^3A1 | 3 | 0.5420614 | 14.75024 | 118968.726 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1481082 | 4.03023 | 32505.991 | 86.85 |
| ^1B1 | 2 | 0.4736356 | 12.88828 | 103950.999 | 86.09 |
| ^1B1 | 3 | 0.5302769 | 14.42957 | 116382.332 | 31.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1354015 | 3.68446 | 29717.185 | 97.04 |
| ^3B1 | 2 | 0.4553563 | 12.39087 | 99939.153 | 89.55 |
| ^3B1 | 3 | 0.4882831 | 13.28686 | 107165.745 | 63.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1481082 | 4.03023 | 32505.991 | 86.85 |
| ^1B2 | 2 | 0.4736356 | 12.88828 | 103950.999 | 86.09 |
| ^1B2 | 3 | 0.5302769 | 14.42957 | 116382.332 | 31.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1354015 | 3.68446 | 29717.185 | 97.04 |
| ^3B2 | 2 | 0.4553563 | 12.39087 | 99939.153 | 89.55 |
| ^3B2 | 3 | 0.4882831 | 13.28686 | 107165.745 | 63.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5214922 | 14.19052 | 114454.305 | 0.65 |
| ^1A2 | 2 | 0.5882294 | 16.00654 | 129101.420 | 93.86 |
| ^1A2 | 3 | 0.5891459 | 16.03147 | 129302.570 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4723781 | 12.85406 | 103675.007 | 1.05 |
| ^3A2 | 2 | 0.5697740 | 15.50434 | 125050.940 | 98.52 |
| ^3A2 | 3 | 0.5913946 | 16.09267 | 129796.121 | 98.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9851679194
2 ^1A1 -459.8046750390
3 ^1A1 -459.7454810347
1 ^3A1 -460.1488039051
2 ^3A1 -459.7814829105
3 ^3A1 -459.7773535892
1 ^1B1 -460.1713068010
2 ^1B1 -459.8457793888
3 ^1B1 -459.7891380694
1 ^3B1 -460.1840135344
2 ^3B1 -459.8640587043
3 ^3B1 -459.8311319301
1 ^1B2 -460.1713068010
2 ^1B2 -459.8457793888
3 ^1B2 -459.7891380694
1 ^3B2 -460.1840135344
2 ^3B2 -459.8640587043
3 ^3B2 -459.8311319301
1 ^1A2 -459.7979228032
2 ^1A2 -459.7311856377
3 ^1A2 -459.7302691295
1 ^3A2 -459.8470369025
2 ^3A2 -459.7496409824
3 ^3A2 -459.7280203461
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6973.386 1765.128
Date and time (Linux) : Thu Jan 16 10:41:29 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 56 minutes 14 seconds
Total wall time used in DALTON: 29 minutes 25 seconds
Date and time (Linux) : Thu Jan 16 10:41:29 2020
Host name : nazare094.cluster
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