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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 08:45:36 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 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 0.27 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.12 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 08:45:37 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 08:45:37 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 : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:45:37 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8629
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5804
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0469
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0451
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0451
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.2463020847864072
Iter. 1: Coupled cluster CC2 energy : -460.2462705597760646
Iter. 2: Coupled cluster CC2 energy : -460.2473899125724301
Iter. 3: Coupled cluster CC2 energy : -460.2475598226666875
Iter. 4: Coupled cluster CC2 energy : -460.2475572891129900
Iter. 5: Coupled cluster CC2 energy : -460.2475567800666454
Iter. 6: Coupled cluster CC2 energy : -460.2475575006673125
Iter. 7: Coupled cluster CC2 energy : -460.2475575581307794
Iter. 8: Coupled cluster CC2 energy : -460.2475575351335237
Iter. 9: Coupled cluster CC2 energy : -460.2475575364228462
CC2 energy converged to within 0.10D-07 is -460.247557536423
Final 2-norm of the CC vector function: 3.80069850D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0358039191
Total MP2 energy: -460.2463020848
Total CC2 energy: -460.2475575364
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3413401249 9.2883372838
2 0.5890719550 16.0294632944
3 0.6370510961 17.3350421377
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.906217411564626
@@ 1 2 -459.658485581438242
@@ 1 3 -459.610506440311497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9894 %
Double Excitation Contribution : 3.0106 %
||T1||/||T2|| : 5.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.961870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.068592 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.050261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3428 %
Double Excitation Contribution : 3.6572 %
||T1||/||T2|| : 5.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.883834 |
| 1 1 | 3 2 | 24 | | -0.282682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.087119 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.047278 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.045051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6801 %
Double Excitation Contribution : 4.3199 %
||T1||/||T2|| : 4.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.278584 |
| 1 1 | 2 2 | 23 | | 0.285670 |
| 1 1 | 3 2 | 24 | | 0.696108 |
| 2 2 | 1 1 | 43 | | 0.354510 |
| 3 3 | 1 1 | 53 | | 0.354510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.046563 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.069779 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.042839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041569
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680047284 4.5716412143
2 0.5414161194 14.7326820420
3 0.5463721611 14.8675427981
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.079552807997572
@@ 1 2 -459.706141417040669
@@ 1 3 -459.701185375295836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5468 %
Double Excitation Contribution (+/-): 0.1180 % / 0.3351 %
||T1||/||T2|| : 14.8212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.962318 |
| 1 1 | 2 2 | 23 | | -0.211174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015224 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.014317 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.014012 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.014719 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.014719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199546
Printed all double excitations greater than 0.013464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3069 %
Double Excitation Contribution (+/-): 0.1780 % / 0.5151 %
||T1||/||T2|| : 11.9700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.938510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.020269 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.018362 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.017777 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.018320 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.018320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.2490 % / 0.4244 %
||T1||/||T2|| : 12.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.677939 |
| 3 3 | 1 1 | 53 | | 0.677939 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.022152 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.022152 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016413
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1639326897 4.4608354047
2 0.4812965650 13.0967457479
3 0.5427524405 14.7690451885
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.083624846696864
@@ 2 2 -459.766260971469478
@@ 2 3 -459.704805095954612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9633 %
Double Excitation Contribution : 5.0367 %
||T1||/||T2|| : 4.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.959819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.144224 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.052016 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.045042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194898
Printed all double excitations greater than 0.044885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6867 %
Double Excitation Contribution : 5.3133 %
||T1||/||T2|| : 4.2215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.939418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.142824 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.057025 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.075912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.194614
Printed all double excitations greater than 0.046101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3799 %
Double Excitation Contribution : 3.6201 %
||T1||/||T2|| : 5.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.963529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.040496 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.053474 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.068677 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.047893 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.049146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038053
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451565082 3.9499095149
2 0.4670986065 12.7103996446
3 0.5256368021 14.3033049771
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.102401028232748
@@ 2 2 -459.780458929953738
@@ 2 3 -459.721920734314153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7917 %
Double Excitation Contribution (+/-): 0.2085 % / 0.9998 %
||T1||/||T2|| : 9.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.974253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.059911 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.024611 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.025702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4175 %
Double Excitation Contribution (+/-): 0.4973 % / 1.0852 %
||T1||/||T2|| : 7.8860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.912517 |
| 1 2 | 3 1 | 23 | | -0.319087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.052600 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.064552 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.026777 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7331 %
Double Excitation Contribution (+/-): 0.3894 % / 0.8775 %
||T1||/||T2|| : 8.8279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.285906 |
| 1 2 | 3 1 | 23 | | 0.939662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.024131 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.034072 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.034786 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.026020 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | (-) 1386 | 0.024885 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022511
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1639326897 4.4608354047
2 0.4812965650 13.0967457479
3 0.5427524405 14.7690451885
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.083624846696921
@@ 3 2 -459.766260971469478
@@ 3 3 -459.704805095954612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9633 %
Double Excitation Contribution : 5.0367 %
||T1||/||T2|| : 4.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.959819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.045042 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.144224 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.052016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194898
Printed all double excitations greater than 0.044885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6867 %
Double Excitation Contribution : 5.3133 %
||T1||/||T2|| : 4.2215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.939418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.057025 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.142824 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.075912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.194614
Printed all double excitations greater than 0.046101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3799 %
Double Excitation Contribution : 3.6201 %
||T1||/||T2|| : 5.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.963529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.047893 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.040496 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.053474 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.049146 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.068677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038053
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451565082 3.9499095149
2 0.4670986065 12.7103996446
3 0.5256368021 14.3033049771
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.102401028232748
@@ 3 2 -459.780458929953738
@@ 3 3 -459.721920734314153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7917 %
Double Excitation Contribution (+/-): 0.2085 % / 0.9998 %
||T1||/||T2|| : 9.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.025702 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.059911 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.024611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4175 %
Double Excitation Contribution (+/-): 0.4973 % / 1.0852 %
||T1||/||T2|| : 7.8860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.912517 |
| 1 3 | 3 1 | 27 | | -0.319087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.026777 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.052600 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.064552 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7331 %
Double Excitation Contribution (+/-): 0.3894 % / 0.8775 %
||T1||/||T2|| : 8.8279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.285906 |
| 1 3 | 3 1 | 27 | | 0.939662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | (-) 1634 | 0.024885 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.024131 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.034072 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.034786 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023738 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.026020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022511
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5956429972 16.2082704493
2 0.5972728875 16.2526220197
3 0.6574765840 17.8908479374
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.651914539203631
@@ 4 2 -459.650284648931290
@@ 4 3 -459.590080952382323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8782 %
Double Excitation Contribution : 3.1218 %
||T1||/||T2|| : 5.5708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687024 |
| 3 2 | 1 1 | 9 | | 0.687024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044646 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.045657 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.037945 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.045657 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.037945 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9893 %
Double Excitation Contribution : 3.0107 %
||T1||/||T2|| : 5.6758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.682637 |
| 3 2 | 1 1 | 9 | | 0.682637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035872 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.045742 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035872 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.045742 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035872 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0775 %
Double Excitation Contribution : 2.9225 %
||T1||/||T2|| : 5.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.678238 |
| 3 2 | 2 1 | 10 | | -0.678238 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.034289 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.036234 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.036234 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.034289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.034191
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5752586630 15.6535844988
2 0.5993412667 16.3089054806
3 0.6303394467 17.1524088678
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.672298873428531
@@ 4 2 -459.648216269738441
@@ 4 3 -459.617218089686844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1291 %
Double Excitation Contribution (+/-): 0.2462 % / 0.6247 %
||T1||/||T2|| : 10.6691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688438 |
| 3 2 | 1 1 | 9 | | 0.688438 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.022195 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.022195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.2587 % / 0.7459 %
||T1||/||T2|| : 9.9265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.691274 |
| 3 2 | 1 1 | 9 | | 0.691274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021609 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.023164 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.023164 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1975 %
Double Excitation Contribution (+/-): 0.2245 % / 0.5780 %
||T1||/||T2|| : 11.1180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.678661 |
| 3 2 | 2 1 | 10 | | -0.678661 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.019042 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.019042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017917
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2475575364228462
Iter. 1: Coupled cluster CCSD energy : -460.2626155926810725
Iter. 2: Coupled cluster CCSD energy : -460.2692807886368769
Iter. 3: Coupled cluster CCSD energy : -460.2691861821164707
Iter. 4: Coupled cluster CCSD energy : -460.2692679669693803
Iter. 5: Coupled cluster CCSD energy : -460.2692712215674078
Iter. 6: Coupled cluster CCSD energy : -460.2692721828590265
Iter. 7: Coupled cluster CCSD energy : -460.2692727051382349
Iter. 8: Coupled cluster CCSD energy : -460.2692729717804241
Iter. 9: Coupled cluster CCSD energy : -460.2692728263844515
Iter. 10: Coupled cluster CCSD energy : -460.2692727865262441
Iter. 11: Coupled cluster CCSD energy : -460.2692727799128534
CCSD energy converged to within 0.10D-07 is -460.269272779913
Final 2-norm of the CC vector function: 6.54274688D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0358039191
Total RSTAR energy: -460.2475575364
Total CCSD energy: -460.2692727799
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3392571872 9.2316576670
2 0.5590814387 15.2133798344
3 0.5826993144 15.8560549227
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.930015592709196
@@ 1 2 -459.710191341167217
@@ 1 3 -459.686573465525896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9643 %
Double Excitation Contribution : 6.0357 %
||T1||/||T2|| : 3.9457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.942883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.145093 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.062012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.193870
Printed all double excitations greater than 0.049135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9889 %
Double Excitation Contribution : 41.0111 %
||T1||/||T2|| : 1.1993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.603871 |
| 1 1 | 2 2 | 23 | | -0.339328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | 0.130827 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.378063 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.240800 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.181760 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.181760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8740
Printed all single excitations greater than 0.153609
Printed all double excitations greater than 0.128080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1347 %
Double Excitation Contribution : 13.8653 %
||T1||/||T2|| : 2.4924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.419749 |
| 1 1 | 2 2 | 23 | | 0.705977 |
| 1 1 | 3 2 | 24 | | -0.288600 |
| 2 2 | 1 1 | 43 | | -0.195138 |
| 3 3 | 1 1 | 53 | | -0.195138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | 0.135587 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.096198 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.097638 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.097638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.185618
Printed all double excitations greater than 0.074472
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1689134722 4.5963693893
2 0.5403444437 14.7035202641
3 0.5434006750 14.7866845471
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.100359307748533
@@ 1 2 -459.728928336182889
@@ 1 3 -459.725872104922701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3771 %
Double Excitation Contribution (+/-): 0.1248 % / 0.4981 %
||T1||/||T2|| : 12.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.961160 |
| 1 1 | 2 2 | 23 | | -0.212617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.017234 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.017878 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.016818 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.017331 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.017331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7556 %
Double Excitation Contribution (+/-): 0.1682 % / 1.0762 %
||T1||/||T2|| : 8.9084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.236665 |
| 1 1 | 2 2 | 23 | | 0.896314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.028275 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.026893 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | -0.022341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9715 %
Double Excitation Contribution (+/-): 0.2556 % / 0.7729 %
||T1||/||T2|| : 9.8098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.673269 |
| 3 3 | 1 1 | 53 | | 0.673269 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030629 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030629 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.025701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020283
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1552850996 4.2255225081
2 0.4798475387 13.0573157387
3 0.5399315630 14.6922852090
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.113987680282889
@@ 2 2 -459.789425241178492
@@ 2 3 -459.729341216871717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5083 %
Double Excitation Contribution : 10.4917 %
||T1||/||T2|| : 2.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.929556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.242574 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.078709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3710 %
Double Excitation Contribution : 8.6290 %
||T1||/||T2|| : 3.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.901851 |
| 1 2 | 3 1 | 23 | | -0.240151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.107043 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.072608 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.167863 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.073048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191176
Printed all double excitations greater than 0.058750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9272 %
Double Excitation Contribution : 5.0728 %
||T1||/||T2|| : 4.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.216231 |
| 1 2 | 3 1 | 23 | | 0.942888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.062256 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.059837 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.078261 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.046505 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.050096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045046
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1403562683 3.8192883427
2 0.4644462815 12.6382262120
3 0.5243236973 14.2675735774
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.128916511624027
@@ 2 2 -459.804826498368243
@@ 2 3 -459.744949082622611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6527 %
Double Excitation Contribution (+/-): 0.1474 % / 2.1998 %
||T1||/||T2|| : 6.4500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.966872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.107584 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.039672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0451 %
Double Excitation Contribution (+/-): 0.4293 % / 2.5256 %
||T1||/||T2|| : 5.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.875022 |
| 1 2 | 3 1 | 23 | | -0.382084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.088741 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.046458 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.086150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.2543 % / 1.7359 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.362484 |
| 1 2 | 3 1 | 23 | | 0.900685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.079318 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.034252 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.028811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028215
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1552850996 4.2255225081
2 0.4798475387 13.0573157387
3 0.5399315630 14.6922852090
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.113987680282889
@@ 3 2 -459.789425241178492
@@ 3 3 -459.729341216871717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5083 %
Double Excitation Contribution : 10.4917 %
||T1||/||T2|| : 2.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.929556 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.242574 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.078709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3710 %
Double Excitation Contribution : 8.6290 %
||T1||/||T2|| : 3.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.901851 |
| 1 3 | 3 1 | 27 | | -0.240151 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.107043 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.072608 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.167863 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.073048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191176
Printed all double excitations greater than 0.058750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9272 %
Double Excitation Contribution : 5.0728 %
||T1||/||T2|| : 4.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.216231 |
| 1 3 | 3 1 | 27 | | 0.942888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.046505 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.062256 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.059837 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.050096 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.078261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045046
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1403562683 3.8192883427
2 0.4644462815 12.6382262120
3 0.5243236973 14.2675735774
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.128916511624027
@@ 3 2 -459.804826498368243
@@ 3 3 -459.744949082622611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6527 %
Double Excitation Contribution (+/-): 0.1474 % / 2.1998 %
||T1||/||T2|| : 6.4500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.966872 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.107584 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.039672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0451 %
Double Excitation Contribution (+/-): 0.4293 % / 2.5256 %
||T1||/||T2|| : 5.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.875022 |
| 1 3 | 3 1 | 27 | | -0.382084 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.088741 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.046458 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.086150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.2543 % / 1.7359 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.362484 |
| 1 3 | 3 1 | 27 | | 0.900685 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.079318 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.034252 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.028811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028215
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5900826697 16.0569662422
2 0.5914193167 16.0933382548
3 0.6279475795 17.0873228502
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.679190110163233
@@ 4 2 -459.677853463252120
@@ 4 3 -459.641325200387371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7538 %
Double Excitation Contribution : 5.2462 %
||T1||/||T2|| : 4.2499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.680803 |
| 3 2 | 1 1 | 9 | | 0.680803 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.062126 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.054814 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.054614 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.054614 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.054814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194683
Printed all double excitations greater than 0.045809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3163 %
Double Excitation Contribution : 4.6837 %
||T1||/||T2|| : 4.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.677626 |
| 3 2 | 1 1 | 9 | | 0.677626 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.056336 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.056336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6839 %
Double Excitation Contribution : 90.3161 %
||T1||/||T2|| : 0.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.211971 |
| 3 2 | 2 1 | 10 | | 0.211971 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.874446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.062238
Printed all double excitations greater than 0.190070
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5715400453 15.5523957647
2 0.5757345956 15.6665352847
3 0.5942300123 16.1698211738
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.697732734587248
@@ 4 2 -459.693538184279987
@@ 4 3 -459.675042767610989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8227 %
Double Excitation Contribution (+/-): 0.2041 % / 0.9732 %
||T1||/||T2|| : 9.1620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688471 |
| 3 2 | 1 1 | 9 | | 0.688471 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.029185 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.029185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0075 %
Double Excitation Contribution (+/-): 0.2986 % / 69.6939 %
||T1||/||T2|| : 0.6548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.380520 |
| 3 2 | 1 1 | 9 | | 0.380520 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.768854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.109558
Printed all double excitations greater than 0.167323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9256 %
Double Excitation Contribution (+/-): 0.2174 % / 1.8569 %
||T1||/||T2|| : 6.8708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.685897 |
| 3 2 | 1 1 | 9 | | 0.685897 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.076811 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.030582 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.030582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028805
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2692727799128534
Iter. 1: Coupled cluster CC3 energy : -460.2779413630146337
Iter. 2: Coupled cluster CC3 energy : -460.2783997454241671
Iter. 3: Coupled cluster CC3 energy : -460.2787135124203814
Iter. 4: Coupled cluster CC3 energy : -460.2787375105114620
Iter. 5: Coupled cluster CC3 energy : -460.2787330957384029
Iter. 6: Coupled cluster CC3 energy : -460.2787329722867185
Iter. 7: Coupled cluster CC3 energy : -460.2787328061565972
Iter. 8: Coupled cluster CC3 energy : -460.2787325586035081
Iter. 9: Coupled cluster CC3 energy : -460.2787325458388068
Iter. 10: Coupled cluster CC3 energy : -460.2787325415177406
CC3 energy converged to within 0.10D-07 is -460.278732541518
Final 2-norm of the CC vector function: 5.36264096D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0358039191
Total RSTAR energy: -460.2692727799
Total CC3 energy: -460.2787325415
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.582699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3333264882 9.0702751367
2 0.5134655870 13.9721093663
3 0.5742183820 15.6252770144
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.945406053356635
@@ 1 2 -459.765266954524179
@@ 1 3 -459.704514159467976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6693 %
Double Excitation Contribution : 7.3307 %
||T1||/||T2|| : 3.5555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.170938 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.058952 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.060617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0453 %
Double Excitation Contribution : 63.9547 %
||T1||/||T2|| : 0.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.485888 |
| 1 1 | 1 2 | 22 | | -0.169125 |
| 1 1 | 2 2 | 23 | | -0.194526 |
| 1 1 | 6 2 | 27 | | 0.137868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.430712 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.215451 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.347866 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.347866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8919
Printed all single excitations greater than 0.120075
Printed all double excitations greater than 0.159943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6254 %
Double Excitation Contribution : 20.3746 %
||T1||/||T2|| : 1.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.210049 |
| 1 1 | 2 2 | 23 | | 0.772882 |
| 1 1 | 3 2 | 24 | | -0.291955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | 0.111749 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.167985 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.164242 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.153382 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.153382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9173
Printed all single excitations greater than 0.178466
Printed all double excitations greater than 0.090276
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= 0.574218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333360 9.071197
2 0.513715 13.978905
3 0.574274 15.626794
Converged root to diff. -0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.704458426986491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6729 %
Double Excitation Contribution : 7.3271 %
||T1||/||T2|| : 3.5564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.170856 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.058915 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1487 %
Double Excitation Contribution : 63.8513 %
||T1||/||T2|| : 0.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.486585 |
| 1 1 | 1 2 | 22 | | -0.169095 |
| 1 1 | 2 2 | 23 | | -0.194994 |
| 1 1 | 6 2 | 27 | | 0.138016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.430768 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.215719 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.346996 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.346996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8918
Printed all single excitations greater than 0.120248
Printed all double excitations greater than 0.159814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7035 %
Double Excitation Contribution : 20.2965 %
||T1||/||T2|| : 1.9817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.211098 |
| 1 1 | 2 2 | 23 | | 0.772979 |
| 1 1 | 3 2 | 24 | | -0.292020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | 0.111909 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.166907 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.163681 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.152860 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.152860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9172
Printed all single excitations greater than 0.178554
Printed all double excitations greater than 0.090103
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= 0.513715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333618 9.078204
2 0.515422 14.025338
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= 0.515422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333612 9.078040
2 0.515381 14.024217
Converged root to diff. 0.000041 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.763352033253852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7074 %
Double Excitation Contribution : 7.2926 %
||T1||/||T2|| : 3.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.170232 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.058690 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.060704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8554 %
Double Excitation Contribution : 63.1446 %
||T1||/||T2|| : 0.7640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.491495 |
| 1 1 | 1 2 | 22 | | -0.168920 |
| 1 1 | 2 2 | 23 | | -0.197980 |
| 1 1 | 6 2 | 27 | | 0.138885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.430993 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.217518 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.341070 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.341070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8912
Printed all single excitations greater than 0.121417
Printed all double excitations greater than 0.158927
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334310 9.097029
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334308 9.096973
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 -459.944424941744273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7996 %
Double Excitation Contribution : 7.2004 %
||T1||/||T2|| : 3.5900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.168452 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.058033 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.060921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053667
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.543401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1703815901 4.6363189097
2 0.5380227930 14.6403449332
3 0.5420867557 14.7509309855
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.108350951448870
@@ 1 2 -459.740709748547658
@@ 1 3 -459.736645785780581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2968 %
Double Excitation Contribution (+/-): 0.1412 % / 0.5621 %
||T1||/||T2|| : 11.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.961245 |
| 1 1 | 2 2 | 23 | | -0.211599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019459 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019536 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017909 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018758 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0260 %
Double Excitation Contribution (+/-): 0.2128 % / 1.7612 %
||T1||/||T2|| : 7.0469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.364460 |
| 1 1 | 2 2 | 23 | | 0.819305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.047696 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.032124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8986
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5887 %
Double Excitation Contribution (+/-): 0.2933 % / 1.1180 %
||T1||/||T2|| : 8.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.209538 |
| 2 2 | 1 1 | 43 | | 0.652524 |
| 3 3 | 1 1 | 53 | | 0.652524 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.039517 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.039517 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023760
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= 0.542087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170382 4.636323
2 0.538024 14.640372
3 0.542086 14.750901
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 -459.736646900504013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2968 %
Double Excitation Contribution (+/-): 0.1412 % / 0.5621 %
||T1||/||T2|| : 11.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.961245 |
| 1 1 | 2 2 | 23 | | -0.211599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019459 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019536 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017909 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018758 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0259 %
Double Excitation Contribution (+/-): 0.2128 % / 1.7613 %
||T1||/||T2|| : 7.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.364485 |
| 1 1 | 2 2 | 23 | | 0.819270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.047699 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.032123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5887 %
Double Excitation Contribution (+/-): 0.2933 % / 1.1180 %
||T1||/||T2|| : 8.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.209539 |
| 2 2 | 1 1 | 43 | | 0.652524 |
| 3 3 | 1 1 | 53 | | 0.652524 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.039517 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.039517 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023760
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= 0.538024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170382 4.636336
2 0.538034 14.640639
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.740698938073308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2968 %
Double Excitation Contribution (+/-): 0.1412 % / 0.5621 %
||T1||/||T2|| : 11.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.961245 |
| 1 1 | 2 2 | 23 | | -0.211599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019459 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019536 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017909 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018758 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0266 %
Double Excitation Contribution (+/-): 0.2127 % / 1.7607 %
||T1||/||T2|| : 7.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.364493 |
| 1 1 | 2 2 | 23 | | 0.819272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.047695 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.032118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8985
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028096
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170635 4.643225
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170635 4.643224
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 -460.108097179198637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3072 %
Double Excitation Contribution (+/-): 0.1389 % / 0.5539 %
||T1||/||T2|| : 11.9727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.961240 |
| 1 1 | 2 2 | 23 | | -0.211747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019101 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019319 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017806 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018604 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016647
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468316428 3.9954922468
2 0.4739088554 12.8957159447
3 0.5311713157 14.4539067516
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.131900898704146
@@ 2 2 -459.804823686121836
@@ 2 3 -459.747561225863194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2928 %
Double Excitation Contribution : 13.7072 %
||T1||/||T2|| : 2.5091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.911701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.289973 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.088140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.185788
Printed all double excitations greater than 0.074046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9360 %
Double Excitation Contribution : 14.0640 %
||T1||/||T2|| : 2.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.202000 |
| 1 2 | 2 1 | 22 | | 0.870246 |
| 1 2 | 3 1 | 23 | | -0.221951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.188911 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081031 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.220247 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.082677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.185403
Printed all double excitations greater than 0.075004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3579 %
Double Excitation Contribution : 67.6421 %
||T1||/||T2|| : 0.6916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.189642 |
| 1 2 | 2 1 | 22 | | -0.310061 |
| 1 2 | 3 1 | 23 | | -0.392306 |
| 1 2 | 6 1 | 26 | | -0.163583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.776314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.113768
Printed all double excitations greater than 0.164490
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= 0.531171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146874 3.996633
2 0.473929 12.896265
3 0.531358 14.458974
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= 0.531358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146873 3.996611
2 0.473929 12.896266
3 0.531353 14.458862
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.747379106864912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3078 %
Double Excitation Contribution : 13.6922 %
||T1||/||T2|| : 2.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.911787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.289757 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.088110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.185804
Printed all double excitations greater than 0.074006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9702 %
Double Excitation Contribution : 14.0298 %
||T1||/||T2|| : 2.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.201785 |
| 1 2 | 2 1 | 22 | | 0.870474 |
| 1 2 | 3 1 | 23 | | -0.222000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.188427 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081013 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.220006 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.082621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.185440
Printed all double excitations greater than 0.074913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0335 %
Double Excitation Contribution : 66.9665 %
||T1||/||T2|| : 0.7023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.188256 |
| 1 2 | 2 1 | 22 | | -0.310011 |
| 1 2 | 3 1 | 23 | | -0.401619 |
| 1 2 | 6 1 | 26 | | -0.163020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.772265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.114950
Printed all double excitations greater than 0.163666
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= 0.473929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147138 4.003837
2 0.474079 12.900350
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= 0.474079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147138 4.003820
2 0.474079 12.900350
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 -459.804653394374157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4039 %
Double Excitation Contribution : 13.5961 %
||T1||/||T2|| : 2.5209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.912335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.288384 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.087889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.185907
Printed all double excitations greater than 0.073746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1976 %
Double Excitation Contribution : 13.8024 %
||T1||/||T2|| : 2.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.200339 |
| 1 2 | 2 1 | 22 | | 0.871953 |
| 1 2 | 3 1 | 23 | | -0.222331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.185183 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081036 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.218142 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.082339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185685
Printed all double excitations greater than 0.074303
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148482 4.040395
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148477 4.040269
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 -460.130255372344436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8511 %
Double Excitation Contribution : 13.1489 %
||T1||/||T2|| : 2.5701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.914872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.281963 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.086842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.186388
Printed all double excitations greater than 0.072523
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.524324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344092001 3.6574603863
2 0.4554300615 12.3928823847
3 0.4884263811 13.2907579151
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.144323341379902
@@ 2 2 -459.823302479999938
@@ 2 3 -459.790306160391879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9092 %
Double Excitation Contribution (+/-): 0.1746 % / 2.9162 %
||T1||/||T2|| : 5.5994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.962383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.130449 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.044730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0213 %
Double Excitation Contribution (+/-): 1.0249 % / 9.9539 %
||T1||/||T2|| : 2.8475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.256906 |
| 1 2 | 2 1 | 22 | | 0.816193 |
| 1 2 | 3 1 | 23 | | -0.371063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.256486 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.079936 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.127576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188702
Printed all double excitations greater than 0.066268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.8775 %
Double Excitation Contribution (+/-): 0.5613 % / 35.5612 %
||T1||/||T2|| : 1.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.178167 |
| 1 2 | 2 1 | 22 | | 0.685013 |
| 1 2 | 6 1 | 26 | | 0.297390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.562157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.159847
Printed all double excitations greater than 0.120204
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= 0.488426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134538 3.660957
2 0.455696 12.400122
3 0.489184 13.311370
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= 0.489184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134537 3.660927
2 0.455694 12.400055
3 0.489171 13.311018
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 -459.789561606408029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9242 %
Double Excitation Contribution (+/-): 0.1741 % / 2.9017 %
||T1||/||T2|| : 5.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.962483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.129992 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.044658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4015 %
Double Excitation Contribution (+/-): 1.0028 % / 9.5957 %
||T1||/||T2|| : 2.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.253857 |
| 1 2 | 2 1 | 22 | | 0.819414 |
| 1 2 | 3 1 | 23 | | -0.370925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.250511 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.078941 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.126583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189105
Printed all double excitations greater than 0.065111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9309 %
Double Excitation Contribution (+/-): 0.5829 % / 36.4862 %
||T1||/||T2|| : 1.3029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.182770 |
| 1 2 | 2 1 | 22 | | 0.676487 |
| 1 2 | 6 1 | 26 | | 0.300132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.569454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.158658
Printed all double excitations greater than 0.121769
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= 0.455694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134649 3.663997
2 0.455929 12.406468
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= 0.455929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134649 3.663994
2 0.455929 12.406471
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 -459.822803111738267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9377 %
Double Excitation Contribution (+/-): 0.1736 % / 2.8887 %
||T1||/||T2|| : 5.6263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.962571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.129596 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.044589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.034999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7319 %
Double Excitation Contribution (+/-): 0.9836 % / 9.2845 %
||T1||/||T2|| : 2.9562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.251077 |
| 1 2 | 2 1 | 22 | | 0.821812 |
| 1 2 | 3 1 | 23 | | -0.371657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.245271 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.078088 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.125640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.189454
Printed all double excitations greater than 0.064088
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135656 3.691383
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135655 3.691368
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 -460.143077261338931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0452 %
Double Excitation Contribution (+/-): 0.1696 % / 2.7852 %
||T1||/||T2|| : 5.7309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.126386 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.044015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034379
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468316428 3.9954922468
2 0.4739088554 12.8957159447
3 0.5311713157 14.4539067516
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.131900898704146
@@ 3 2 -459.804823686121779
@@ 3 3 -459.747561225863194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2928 %
Double Excitation Contribution : 13.7072 %
||T1||/||T2|| : 2.5091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.911701 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.289973 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.088140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.185788
Printed all double excitations greater than 0.074046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9360 %
Double Excitation Contribution : 14.0640 %
||T1||/||T2|| : 2.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.202000 |
| 1 3 | 2 1 | 26 | | 0.870246 |
| 1 3 | 3 1 | 27 | | -0.221951 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.188911 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081031 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.220247 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.082677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.185403
Printed all double excitations greater than 0.075004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3579 %
Double Excitation Contribution : 67.6421 %
||T1||/||T2|| : 0.6916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.189642 |
| 1 3 | 2 1 | 26 | | -0.310061 |
| 1 3 | 3 1 | 27 | | -0.392306 |
| 1 3 | 6 1 | 30 | | -0.163583 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.776314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.113768
Printed all double excitations greater than 0.164490
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= 0.531171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146874 3.996633
2 0.473929 12.896265
3 0.531358 14.458974
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= 0.531358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146873 3.996611
2 0.473929 12.896266
3 0.531353 14.458862
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.747379106864912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3078 %
Double Excitation Contribution : 13.6922 %
||T1||/||T2|| : 2.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.911787 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.289757 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.088110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.185804
Printed all double excitations greater than 0.074006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9702 %
Double Excitation Contribution : 14.0298 %
||T1||/||T2|| : 2.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.201785 |
| 1 3 | 2 1 | 26 | | 0.870474 |
| 1 3 | 3 1 | 27 | | -0.222000 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.188427 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081013 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.220006 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.082621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.185440
Printed all double excitations greater than 0.074913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0335 %
Double Excitation Contribution : 66.9665 %
||T1||/||T2|| : 0.7023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.188256 |
| 1 3 | 2 1 | 26 | | -0.310011 |
| 1 3 | 3 1 | 27 | | -0.401619 |
| 1 3 | 6 1 | 30 | | -0.163020 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.772265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.114950
Printed all double excitations greater than 0.163666
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= 0.473929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147138 4.003837
2 0.474079 12.900350
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= 0.474079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147138 4.003820
2 0.474079 12.900350
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 -459.804653394374157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4039 %
Double Excitation Contribution : 13.5961 %
||T1||/||T2|| : 2.5209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.912335 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.288384 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.087889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.185907
Printed all double excitations greater than 0.073746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1976 %
Double Excitation Contribution : 13.8024 %
||T1||/||T2|| : 2.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.200339 |
| 1 3 | 2 1 | 26 | | 0.871953 |
| 1 3 | 3 1 | 27 | | -0.222331 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.185183 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081036 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.218142 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.082339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.185685
Printed all double excitations greater than 0.074303
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148482 4.040395
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148477 4.040269
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 -460.130255372344436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8511 %
Double Excitation Contribution : 13.1489 %
||T1||/||T2|| : 2.5701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.914872 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.281963 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.086842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.186388
Printed all double excitations greater than 0.072523
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.524324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344092001 3.6574603863
2 0.4554300615 12.3928823847
3 0.4884263811 13.2907579151
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.144323341379902
@@ 3 2 -459.823302479999938
@@ 3 3 -459.790306160391879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9092 %
Double Excitation Contribution (+/-): 0.1746 % / 2.9162 %
||T1||/||T2|| : 5.5994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962383 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.130449 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.044730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0213 %
Double Excitation Contribution (+/-): 1.0249 % / 9.9539 %
||T1||/||T2|| : 2.8475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.256906 |
| 1 3 | 2 1 | 26 | | 0.816193 |
| 1 3 | 3 1 | 27 | | -0.371063 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.256486 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.079936 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.127576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188702
Printed all double excitations greater than 0.066268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.8775 %
Double Excitation Contribution (+/-): 0.5613 % / 35.5612 %
||T1||/||T2|| : 1.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.178167 |
| 1 3 | 2 1 | 26 | | 0.685013 |
| 1 3 | 6 1 | 30 | | 0.297390 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.562157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.159847
Printed all double excitations greater than 0.120204
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= 0.488426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134538 3.660957
2 0.455696 12.400122
3 0.489184 13.311370
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= 0.489184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134537 3.660927
2 0.455694 12.400055
3 0.489171 13.311018
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 -459.789561606408029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9242 %
Double Excitation Contribution (+/-): 0.1741 % / 2.9017 %
||T1||/||T2|| : 5.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962483 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.129992 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.044658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4015 %
Double Excitation Contribution (+/-): 1.0028 % / 9.5957 %
||T1||/||T2|| : 2.9044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.253857 |
| 1 3 | 2 1 | 26 | | 0.819414 |
| 1 3 | 3 1 | 27 | | -0.370925 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.250511 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.078941 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.126583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189105
Printed all double excitations greater than 0.065111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9309 %
Double Excitation Contribution (+/-): 0.5829 % / 36.4862 %
||T1||/||T2|| : 1.3029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.182770 |
| 1 3 | 2 1 | 26 | | 0.676487 |
| 1 3 | 6 1 | 30 | | 0.300132 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.569454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.158658
Printed all double excitations greater than 0.121769
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= 0.455694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134649 3.663997
2 0.455929 12.406468
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= 0.455929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134649 3.663994
2 0.455929 12.406471
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 -459.822803111738267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9377 %
Double Excitation Contribution (+/-): 0.1736 % / 2.8887 %
||T1||/||T2|| : 5.6263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962571 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.129596 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.044589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.034999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7319 %
Double Excitation Contribution (+/-): 0.9836 % / 9.2845 %
||T1||/||T2|| : 2.9562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.251077 |
| 1 3 | 2 1 | 26 | | 0.821812 |
| 1 3 | 3 1 | 27 | | -0.371657 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.245271 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.078088 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.125640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.189454
Printed all double excitations greater than 0.064088
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135656 3.691383
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135655 3.691368
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 -460.143077261338931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0452 %
Double Excitation Contribution (+/-): 0.1696 % / 2.7852 %
||T1||/||T2|| : 5.7309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963260 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.126386 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.044015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034379
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.627948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5171758782 14.0730715249
2 0.5885460708 16.0151532580
3 0.5894208613 16.0389575179
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.761556663349950
@@ 4 2 -459.690186470712149
@@ 4 3 -459.689311680229707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5854 %
Double Excitation Contribution : 99.4146 %
||T1||/||T2|| : 0.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.038919 |
| 2 3 | 2 1 | 20 | | 0.035647 |
| 3 2 | 1 1 | 9 | | -0.038919 |
| 3 2 | 2 1 | 10 | | 0.035647 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.941066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.015303
Printed all double excitations greater than 0.199414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8215 %
Double Excitation Contribution : 6.1785 %
||T1||/||T2|| : 3.8968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.675952 |
| 3 2 | 1 1 | 9 | | 0.675952 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057895 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.071503 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.071503 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193723
Printed all double excitations greater than 0.049713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1762 %
Double Excitation Contribution : 5.8238 %
||T1||/||T2|| : 4.0213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.673593 |
| 3 2 | 1 1 | 9 | | 0.673593 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.070997 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.070997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048265
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= 0.589421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519479 14.135751
2 0.588590 16.016345
3 0.589451 16.039770
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.689281833421717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6195 %
Double Excitation Contribution : 99.3805 %
||T1||/||T2|| : 0.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.040632 |
| 2 3 | 2 1 | 20 | | 0.036094 |
| 3 2 | 1 1 | 9 | | -0.040632 |
| 3 2 | 2 1 | 10 | | 0.036094 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.940316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.015742
Printed all double excitations greater than 0.199379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8339 %
Double Excitation Contribution : 6.1661 %
||T1||/||T2|| : 3.9010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.675980 |
| 3 2 | 1 1 | 9 | | 0.675980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057806 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.071210 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.071210 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193736
Printed all double excitations greater than 0.049663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1986 %
Double Excitation Contribution : 5.8014 %
||T1||/||T2|| : 4.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.673662 |
| 3 2 | 1 1 | 9 | | 0.673662 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.070675 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.070675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048172
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= 0.588590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519528 14.137074
2 0.588590 16.016357
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 -459.690142247711947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6201 %
Double Excitation Contribution : 99.3799 %
||T1||/||T2|| : 0.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.040669 |
| 2 3 | 2 1 | 20 | | 0.036088 |
| 3 2 | 1 1 | 9 | | -0.040669 |
| 3 2 | 2 1 | 10 | | 0.036088 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.940314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.015749
Printed all double excitations greater than 0.199379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8337 %
Double Excitation Contribution : 6.1663 %
||T1||/||T2|| : 3.9009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.675979 |
| 3 2 | 1 1 | 9 | | 0.675979 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057806 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.071210 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.071210 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193736
Printed all double excitations greater than 0.049664
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523392 14.242233
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523184 14.236574
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523195 14.236873
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.755537071977244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6880 %
Double Excitation Contribution : 99.3120 %
||T1||/||T2|| : 0.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.043730 |
| 2 3 | 2 1 | 20 | | 0.037137 |
| 3 2 | 1 1 | 9 | | -0.043730 |
| 3 2 | 2 1 | 10 | | 0.037137 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.939039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.016590
Printed all double excitations greater than 0.199311
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.594230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4670065012 12.7078933321
2 0.5700050851 15.5106273714
3 0.5917414033 16.1021026777
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.811726040340943
@@ 4 2 -459.708727456449481
@@ 4 3 -459.686991138232997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9628 %
Double Excitation Contribution (+/-): 0.2559 % / 98.7813 %
||T1||/||T2|| : 0.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.046752 |
| 2 3 | 2 1 | 20 | | 0.047253 |
| 3 2 | 1 1 | 9 | | 0.046752 |
| 3 2 | 2 1 | 10 | | -0.047253 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.938637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.019625
Printed all double excitations greater than 0.199035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5173 %
Double Excitation Contribution (+/-): 0.2579 % / 1.2248 %
||T1||/||T2|| : 8.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688057 |
| 3 2 | 1 1 | 9 | | 0.688057 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.036370 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.036370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2008 %
Double Excitation Contribution (+/-): 0.2897 % / 1.5095 %
||T1||/||T2|| : 7.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.689367 |
| 3 2 | 1 1 | 9 | | 0.689367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028163 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.037194 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.037194 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026827
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= 0.591741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467157 12.711983
2 0.570002 15.510553
3 0.591739 16.102027
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 -459.686993910451633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9646 %
Double Excitation Contribution (+/-): 0.2560 % / 98.7794 %
||T1||/||T2|| : 0.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.046848 |
| 2 3 | 2 1 | 20 | | 0.047251 |
| 3 2 | 1 1 | 9 | | 0.046848 |
| 3 2 | 2 1 | 10 | | -0.047251 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.938599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.019643
Printed all double excitations greater than 0.199033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5173 %
Double Excitation Contribution (+/-): 0.2579 % / 1.2248 %
||T1||/||T2|| : 8.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688057 |
| 3 2 | 1 1 | 9 | | 0.688057 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.036370 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.036370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2008 %
Double Excitation Contribution (+/-): 0.2897 % / 1.5095 %
||T1||/||T2|| : 7.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.689366 |
| 3 2 | 1 1 | 9 | | 0.689366 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028163 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.037194 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.037194 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026827
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= 0.570002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468458 12.747392
2 0.570017 15.510951
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 -459.708715554617186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9868 %
Double Excitation Contribution (+/-): 0.2572 % / 98.7560 %
||T1||/||T2|| : 0.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.047620 |
| 2 3 | 2 1 | 20 | | 0.047624 |
| 3 2 | 1 1 | 9 | | 0.047620 |
| 3 2 | 2 1 | 10 | | -0.047624 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.938154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.019867
Printed all double excitations greater than 0.199011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5202 %
Double Excitation Contribution (+/-): 0.2572 % / 1.2226 %
||T1||/||T2|| : 8.1594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688065 |
| 3 2 | 1 1 | 9 | | 0.688065 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.036312 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.036312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024330
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474104 12.901018
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473808 12.892980
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473824 12.893398
Converged root to diff. -0.000015 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.804908869078588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0958 %
Double Excitation Contribution (+/-): 0.2618 % / 98.6425 %
||T1||/||T2|| : 0.1053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.051638 |
| 2 3 | 2 1 | 20 | | 0.049019 |
| 3 2 | 1 1 | 9 | | 0.051638 |
| 3 2 | 2 1 | 10 | | -0.049019 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.936297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.020936
Printed all double excitations greater than 0.198901
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0358039191
Total MP2 energy: -460.2463020848
Total CC2 energy: -460.2475575364
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3413401 | 9.28834 | 74915.497 | 96.99 |
| ^1A1 | 2 | 0.5890720 | 16.02946 | 129286.349 | 96.34 |
| ^1A1 | 3 | 0.6370511 | 17.33504 | 139816.553 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1680047 | 4.57164 | 36872.775 | 99.55 |
| ^3A1 | 2 | 0.5414161 | 14.73268 | 118827.102 | 99.31 |
| ^3A1 | 3 | 0.5463722 | 14.86754 | 119914.828 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1639327 | 4.46084 | 35979.066 | 94.96 |
| ^1B1 | 2 | 0.4812966 | 13.09675 | 105632.385 | 94.69 |
| ^1B1 | 3 | 0.5427524 | 14.76905 | 119120.391 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1451565 | 3.94991 | 31858.171 | 98.79 |
| ^3B1 | 2 | 0.4670986 | 12.71040 | 102516.294 | 98.42 |
| ^3B1 | 3 | 0.5256368 | 14.30330 | 115363.942 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1639327 | 4.46084 | 35979.066 | 94.96 |
| ^1B2 | 2 | 0.4812966 | 13.09675 | 105632.385 | 94.69 |
| ^1B2 | 3 | 0.5427524 | 14.76905 | 119120.391 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1451565 | 3.94991 | 31858.171 | 98.79 |
| ^3B2 | 2 | 0.4670986 | 12.71040 | 102516.294 | 98.42 |
| ^3B2 | 3 | 0.5256368 | 14.30330 | 115363.942 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5956430 | 16.20827 | 130728.526 | 96.88 |
| ^1A2 | 2 | 0.5972729 | 16.25262 | 131086.246 | 96.99 |
| ^1A2 | 3 | 0.6574766 | 17.89085 | 144299.430 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5752587 | 15.65358 | 126254.682 | 99.13 |
| ^3A2 | 2 | 0.5993413 | 16.30891 | 131540.202 | 99.00 |
| ^3A2 | 3 | 0.6303394 | 17.15241 | 138343.516 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9062174116
2 ^1A1 -459.6584855814
3 ^1A1 -459.6105064403
1 ^3A1 -460.0795528080
2 ^3A1 -459.7061414170
3 ^3A1 -459.7011853753
1 ^1B1 -460.0836248467
2 ^1B1 -459.7662609715
3 ^1B1 -459.7048050960
1 ^3B1 -460.1024010282
2 ^3B1 -459.7804589300
3 ^3B1 -459.7219207343
1 ^1B2 -460.0836248467
2 ^1B2 -459.7662609715
3 ^1B2 -459.7048050960
1 ^3B2 -460.1024010282
2 ^3B2 -459.7804589300
3 ^3B2 -459.7219207343
1 ^1A2 -459.6519145392
2 ^1A2 -459.6502846489
3 ^1A2 -459.5900809524
1 ^3A2 -459.6722988734
2 ^3A2 -459.6482162697
3 ^3A2 -459.6172180897
Total SCF energy: -460.0358039191
Total RSTAR energy: -460.2475575364
Total CCSD energy: -460.2692727799
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3392572 | 9.23166 | 74458.345 | 93.96 |
| ^1A1 | 2 | 0.5590814 | 15.21338 | 122704.192 | 58.99 |
| ^1A1 | 3 | 0.5826993 | 15.85605 | 127887.716 | 86.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1689135 | 4.59637 | 37072.222 | 99.38 |
| ^3A1 | 2 | 0.5403444 | 14.70352 | 118591.897 | 98.76 |
| ^3A1 | 3 | 0.5434007 | 14.78668 | 119262.662 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1552851 | 4.22552 | 34081.140 | 89.51 |
| ^1B1 | 2 | 0.4798475 | 13.05732 | 105314.361 | 91.37 |
| ^1B1 | 3 | 0.5399316 | 14.69229 | 118501.280 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1403563 | 3.81929 | 30804.640 | 97.65 |
| ^3B1 | 2 | 0.4644463 | 12.63823 | 101934.175 | 97.05 |
| ^3B1 | 3 | 0.5243237 | 14.26757 | 115075.749 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1552851 | 4.22552 | 34081.140 | 89.51 |
| ^1B2 | 2 | 0.4798475 | 13.05732 | 105314.361 | 91.37 |
| ^1B2 | 3 | 0.5399316 | 14.69229 | 118501.280 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1403563 | 3.81929 | 30804.640 | 97.65 |
| ^3B2 | 2 | 0.4644463 | 12.63823 | 101934.175 | 97.05 |
| ^3B2 | 3 | 0.5243237 | 14.26757 | 115075.749 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5900827 | 16.05697 | 129508.175 | 94.75 |
| ^1A2 | 2 | 0.5914193 | 16.09334 | 129801.535 | 95.32 |
| ^1A2 | 3 | 0.6279476 | 17.08732 | 137818.562 | 9.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5715400 | 15.55240 | 125438.540 | 98.82 |
| ^3A2 | 2 | 0.5757346 | 15.66654 | 126359.137 | 30.01 |
| ^3A2 | 3 | 0.5942300 | 16.16982 | 130418.412 | 97.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9300155927
2 ^1A1 -459.7101913412
3 ^1A1 -459.6865734655
1 ^3A1 -460.1003593077
2 ^3A1 -459.7289283362
3 ^3A1 -459.7258721049
1 ^1B1 -460.1139876803
2 ^1B1 -459.7894252412
3 ^1B1 -459.7293412169
1 ^3B1 -460.1289165116
2 ^3B1 -459.8048264984
3 ^3B1 -459.7449490826
1 ^1B2 -460.1139876803
2 ^1B2 -459.7894252412
3 ^1B2 -459.7293412169
1 ^3B2 -460.1289165116
2 ^3B2 -459.8048264984
3 ^3B2 -459.7449490826
1 ^1A2 -459.6791901102
2 ^1A2 -459.6778534633
3 ^1A2 -459.6413252004
1 ^3A2 -459.6977327346
2 ^3A2 -459.6935381843
3 ^3A2 -459.6750427676
Total SCF energy: -460.0358039191
Total RSTAR energy: -460.2692727799
Total CC3 energy: -460.2787325415
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3343076 | 9.09697 | 73372.037 | 92.80 |
| ^1A1 | 2 | 0.5153805 | 14.02422 | 113112.946 | 36.86 |
| ^1A1 | 3 | 0.5742741 | 15.62679 | 126038.598 | 79.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1706354 | 4.64322 | 37450.133 | 99.31 |
| ^3A1 | 2 | 0.5380336 | 14.64064 | 118084.726 | 98.03 |
| ^3A1 | 3 | 0.5420856 | 14.75090 | 118974.045 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1484772 | 4.04027 | 32586.972 | 86.85 |
| ^1B1 | 2 | 0.4740791 | 12.90035 | 104048.345 | 86.20 |
| ^1B1 | 3 | 0.5313534 | 14.45886 | 116618.598 | 33.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1356553 | 3.69137 | 29772.892 | 97.05 |
| ^3B1 | 2 | 0.4559294 | 12.40647 | 100064.943 | 89.73 |
| ^3B1 | 3 | 0.4891709 | 13.31102 | 107360.610 | 62.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1484772 | 4.04027 | 32586.972 | 86.85 |
| ^1B2 | 2 | 0.4740791 | 12.90035 | 104048.345 | 86.20 |
| ^1B2 | 3 | 0.5313534 | 14.45886 | 116618.598 | 33.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1356553 | 3.69137 | 29772.892 | 97.05 |
| ^3B2 | 2 | 0.4559294 | 12.40647 | 100064.943 | 89.73 |
| ^3B2 | 3 | 0.4891709 | 13.31102 | 107360.610 | 62.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5231955 | 14.23687 | 114828.132 | 0.69 |
| ^1A2 | 2 | 0.5885903 | 16.01636 | 129180.637 | 93.83 |
| ^1A2 | 3 | 0.5894507 | 16.03977 | 129369.476 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4738237 | 12.89340 | 103992.275 | 1.10 |
| ^3A2 | 2 | 0.5700170 | 15.51095 | 125104.267 | 98.52 |
| ^3A2 | 3 | 0.5917386 | 16.10203 | 129871.617 | 98.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9444249417
2 ^1A1 -459.7633520333
3 ^1A1 -459.7044584270
1 ^3A1 -460.1080971792
2 ^3A1 -459.7406989381
3 ^3A1 -459.7366469005
1 ^1B1 -460.1302553723
2 ^1B1 -459.8046533944
3 ^1B1 -459.7473791069
1 ^3B1 -460.1430772613
2 ^3B1 -459.8228031117
3 ^3B1 -459.7895616064
1 ^1B2 -460.1302553723
2 ^1B2 -459.8046533944
3 ^1B2 -459.7473791069
1 ^3B2 -460.1430772613
2 ^3B2 -459.8228031117
3 ^3B2 -459.7895616064
1 ^1A2 -459.7555370720
2 ^1A2 -459.6901422477
3 ^1A2 -459.6892818334
1 ^3A2 -459.8049088691
2 ^3A2 -459.7087155546
3 ^3A2 -459.6869939105
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1502.609 417.271
Date and time (Linux) : Thu Jan 16 08:52:34 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 3 seconds
Total wall time used in DALTON: 6 minutes 57 seconds
Date and time (Linux) : Thu Jan 16 08:52:34 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink