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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 08:11:26 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-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-pVDZ
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-pVDZ"
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-pVDZ"
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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 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 08:11:26 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** 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 -459.965949559 9.63D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003959
@ MULPOP H 0.03; Cl -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.016524104 2.01D-01 -5.06D-02 5 2 2 0
Virial theorem: -V/T = 2.000256
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.019915080 5.78D-02 -3.39D-03 5 2 2 0
Virial theorem: -V/T = 2.001136
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.020266779 1.22D-02 -3.52D-04 5 2 2 0
Virial theorem: -V/T = 2.000896
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 5 -460.020294405 2.84D-03 -2.76D-05 5 2 2 0
Virial theorem: -V/T = 2.000913
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.020295744 6.00D-04 -1.34D-06 5 2 2 0
Virial theorem: -V/T = 2.000920
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.020295784 4.65D-05 -4.08D-08 5 2 2 0
Virial theorem: -V/T = 2.000922
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.020295785 8.40D-06 -2.61D-10 5 2 2 0
Virial theorem: -V/T = 2.000922
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.020295785 8.04D-07 -7.62D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.020295784691 8.04D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86130722 -10.57711050 -8.04537749 -1.06199459 -0.52759433
0.02195166 0.54932489 0.72423309 0.82064826 0.98823671
1.04101035 1.93548230 3.14194606
2 B1 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838
3 B2 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838
4 A2 0.98823671
E(LUMO) : 0.02195166 au (symmetry 1)
- E(HOMO) : -0.46325724 au (symmetry 2)
------------------------------------------
gap : 0.48520889 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.020295784691
@ Nuclear repulsion: 5.151515151515
@ Electronic energy: -465.171810936206
@ Final gradient norm: 0.000000804425
Date and time (Linux) : Thu Jan 16 08:11:26 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0003 -0.0002 0.1297 0.5587 0.5609 2.0184
2 H :s -0.0000 -0.0004 0.0003 -0.0419 -0.0668 0.5957 -2.3787
3 H :pz 0.0000 -0.0000 -0.0001 0.0130 0.0335 -0.0118 0.0520
4 Cl :s 1.0000 0.0000 0.0000 -0.0010 -0.0003 0.0062 -0.0005
5 Cl :s 0.0001 -1.0012 0.0041 -0.0080 -0.0079 0.0324 -0.0073
6 Cl :s 0.0008 -0.0082 -0.0021 0.9572 -0.1911 -0.1526 0.0054
7 Cl :s 0.0002 -0.0018 0.0006 0.0164 -0.0388 -0.3088 0.2503
8 Cl :pz -0.0000 0.0045 1.0001 0.0017 0.0053 -0.0078 0.0139
9 Cl :pz 0.0000 0.0008 0.0002 -0.0170 -0.7224 0.5723 0.2793
10 Cl :pz -0.0000 -0.0009 -0.0011 -0.0011 0.0165 0.3255 -0.3689
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602
13 Cl :dzz -0.0003 0.0027 0.0002 0.0049 0.0336 0.0330 0.1617
Orbital 8 9 10 11 12 13
1 H :s -0.1649 -0.2080 0.0000 0.9456 0.1879 -0.0154
2 H :s 0.2372 0.8553 -0.0000 -0.5436 0.4836 0.2318
3 H :pz -0.0987 0.1825 0.0000 -0.2760 1.1121 -0.0477
4 Cl :s 0.1326 0.1259 -0.0000 0.0487 0.0627 -0.0073
5 Cl :s 0.8554 0.8086 -0.0000 0.3238 0.3842 -0.6657
6 Cl :s 2.0790 1.8486 -0.0000 0.8052 0.6419 -3.7449
7 Cl :s -3.0136 -2.9752 0.0000 -1.0836 -1.5338 -0.1457
8 Cl :pz 0.1185 -0.1394 0.0000 -0.1040 -0.0352 -0.0141
9 Cl :pz 1.1145 -1.2184 0.0000 -0.9458 -0.0327 -0.0990
10 Cl :pz -1.2628 1.6998 0.0000 1.1269 0.6416 0.1968
11 Cl :dxx 0.1979 0.0358 -0.5000 0.2511 0.2766 1.0385
12 Cl :dyy 0.1979 0.0358 0.5000 0.2511 0.2766 1.0385
13 Cl :dzz 0.1202 0.4082 0.0000 -0.3633 -0.2535 1.0227
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0001 0.0116 0.0750 -0.2376 0.9815
2 Cl :px 0.9999 -0.0005 -0.1898 -0.0176 0.0316
3 Cl :px -0.0031 0.9738 -1.7988 -0.1396 0.2194
4 Cl :px 0.0011 0.0288 2.0412 0.1940 -0.3513
5 Cl :dxz -0.0002 -0.0079 -0.0451 0.9513 0.3146
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0001 0.0116 0.0750 -0.2376 0.9815
2 Cl :py 0.9999 -0.0005 -0.1898 -0.0176 0.0316
3 Cl :py -0.0031 0.9738 -1.7988 -0.1396 0.2194
4 Cl :py 0.0011 0.0288 2.0412 0.1940 -0.3513
5 Cl :dyz -0.0002 -0.0079 -0.0451 0.9513 0.3146
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:11:26 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 -104.8613
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5771
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0454
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0420
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0420
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 : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.1742380495882117
Iter. 1: Coupled cluster CC2 energy : -460.1742179063325011
Iter. 2: Coupled cluster CC2 energy : -460.1751534518768381
Iter. 3: Coupled cluster CC2 energy : -460.1752948747478058
Iter. 4: Coupled cluster CC2 energy : -460.1752894051662679
Iter. 5: Coupled cluster CC2 energy : -460.1752895058852459
Iter. 6: Coupled cluster CC2 energy : -460.1752894370608260
Iter. 7: Coupled cluster CC2 energy : -460.1752894350113934
CC2 energy converged to within 0.10D-07 is -460.175289435011
Final 2-norm of the CC vector function: 2.63812513D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0202957847
Total MP2 energy: -460.1742380496
Total CC2 energy: -460.1752894350
+--------------------------------------------+
! 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: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.303
Start vector guessed from diagonal
... selected element no.431
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3562795561 9.6948598882
2 0.6803756541 18.5139633300
3 0.7969569800 21.6863025826
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.819009878873487
@@ 1 2 -459.494913780939839
@@ 1 3 -459.378332454972735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6191 %
Double Excitation Contribution : 2.3809 %
||T1||/||T2|| : 6.4031
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 | 9 | | 0.977157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.039335 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.070663 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.044757 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.034273 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.034273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9354 %
Double Excitation Contribution : 11.0646 %
||T1||/||T2|| : 2.8351
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 | | 0.920481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.176924 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.118723 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | -0.066900 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | 0.066900 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.066900 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | 0.066900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.188611
Printed all double excitations greater than 0.066527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5316 %
Double Excitation Contribution : 5.4684 %
||T1||/||T2|| : 4.1577
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 | 10 | | -0.952418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.177933 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046769
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1631660366 4.4399737128
2 0.6278112602 17.0836134119
3 0.7131713203 19.4063788040
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.012123398378492
@@ 1 2 -459.547478174839853
@@ 1 3 -459.462118114719317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6573 %
Double Excitation Contribution (+/-): 0.0858 % / 0.2568 %
||T1||/||T2|| : 17.0533
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 | 9 | | 0.980948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015593 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.012826 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.011836 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016126 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.014863 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.014863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6049 %
Double Excitation Contribution (+/-): 0.1022 % / 1.2929 %
||T1||/||T2|| : 8.4072
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 | | 0.932912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.047470 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.024293 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.024293 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.029415 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.029415 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.029415 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.029415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4347 %
Double Excitation Contribution (+/-): 0.1307 % / 0.4346 %
||T1||/||T2|| : 13.2628
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 | 10 | | 0.979070 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.016181 |
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019128 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.031932 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015143 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.015179 |
| 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.015554 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.015179 |
| 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.015554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015037
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1613342311 4.3901277497
2 0.6760315895 18.3957553190
3 0.8226992934 22.3867865616
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.013955203875128
@@ 2 2 -459.499257845545912
@@ 2 3 -459.352590141624830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4986 %
Double Excitation Contribution : 4.5014 %
||T1||/||T2|| : 4.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.971281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.153001 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.047004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1633 %
Double Excitation Contribution : 6.8367 %
||T1||/||T2|| : 3.6915
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 | 8 | | 0.957349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.060672 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.194835 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.072458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193042
Printed all double excitations greater than 0.052294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5775 %
Double Excitation Contribution : 2.4225 %
||T1||/||T2|| : 6.3466
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 | 9 | | -0.979588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.056007 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.032153 |
| 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035930 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.035224 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034919 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031129
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.606
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1408165754 3.8318139371
2 0.6686437394 18.1947216937
3 0.7843151710 21.3423014598
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.034472859583559
@@ 2 2 -459.506645695564146
@@ 2 3 -459.390974264011902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9658 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8733 %
||T1||/||T2|| : 9.7821
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 | 7 | | 0.986454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.063527 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.022687 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.022265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7648 %
Double Excitation Contribution (+/-): 0.6837 % / 1.5515 %
||T1||/||T2|| : 6.6135
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 | 8 | | 0.969397 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.070605 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.094605 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.033666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2614 %
Double Excitation Contribution (+/-): 0.1738 % / 0.5648 %
||T1||/||T2|| : 11.5927
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 | 9 | | 0.972656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.036502 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.021417 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.017824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017188
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.178
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1613342311 4.3901277497
2 0.6760315895 18.3957553190
3 0.8226992934 22.3867865616
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.013955203875128
@@ 3 2 -459.499257845545912
@@ 3 3 -459.352590141624830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4986 %
Double Excitation Contribution : 4.5014 %
||T1||/||T2|| : 4.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.971281 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.153001 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.047004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1633 %
Double Excitation Contribution : 6.8367 %
||T1||/||T2|| : 3.6915
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 | 9 | | 0.957349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.194835 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.072458 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.060672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193042
Printed all double excitations greater than 0.052294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5775 %
Double Excitation Contribution : 2.4225 %
||T1||/||T2|| : 6.3466
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 | 10 | | -0.979588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.032153 |
| 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035930 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034919 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.056007 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.035224 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031129
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.628
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1408165754 3.8318139371
2 0.6686437394 18.1947216937
3 0.7843151710 21.3423014598
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.034472859583559
@@ 3 2 -459.506645695564146
@@ 3 3 -459.390974264011902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9658 %
Double Excitation Contribution (+/-): 0.1609 % / 0.8733 %
||T1||/||T2|| : 9.7821
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 | 8 | | 0.986454 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.063527 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.022687 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.022265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7648 %
Double Excitation Contribution (+/-): 0.6837 % / 1.5515 %
||T1||/||T2|| : 6.6135
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 | 9 | | 0.969397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.070605 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.094605 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.033666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2614 %
Double Excitation Contribution (+/-): 0.1738 % / 0.5648 %
||T1||/||T2|| : 11.5927
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 | 10 | | 0.972656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.021417 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.017824 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.036502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017188
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8488551644 23.0985240168
2 0.8497340428 23.1224395161
3 0.9634118952 26.2157712320
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.326434270621519
@@ 4 2 -459.325555392166507
@@ 4 3 -459.211877539838042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution : 1.5514 %
||T1||/||T2|| : 7.9660
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 | 6 | | -0.701507 |
| 3 2 | 1 1 | 3 | | 0.701507 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031507 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031507 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031507 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1486 %
Double Excitation Contribution : 1.8514 %
||T1||/||T2|| : 7.2810
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 | 6 | | 0.700475 |
| 3 2 | 1 1 | 3 | | 0.700475 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031463 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031463 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.057567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7403 %
Double Excitation Contribution : 72.2597 %
||T1||/||T2|| : 0.6196
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 | 7 | | 0.370740 |
| 3 2 | 2 1 | 4 | | 0.370740 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.847477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.105338
Printed all double excitations greater than 0.170011
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.521
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8107627867 22.0619776930
2 0.8518266213 23.1793814732
3 0.9311396622 25.3375991009
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.364526648275898
@@ 4 2 -459.323462813684046
@@ 4 3 -459.244149772823050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6038 %
Double Excitation Contribution (+/-): 0.0972 % / 0.2990 %
||T1||/||T2|| : 15.8547
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 | 6 | | 0.704292 |
| 3 2 | 1 1 | 3 | | 0.704292 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014659 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014659 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | 0.012891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199603
Printed all double excitations greater than 0.012590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4634 %
Double Excitation Contribution (+/-): 0.0909 % / 0.4457 %
||T1||/||T2|| : 13.6149
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 | 6 | | 0.705138 |
| 3 2 | 1 1 | 3 | | -0.705138 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.029386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5521 %
Double Excitation Contribution (+/-): 0.0870 % / 0.3609 %
||T1||/||T2|| : 14.9083
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 | 7 | | 0.699451 |
| 3 2 | 2 1 | 4 | | 0.699451 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.015457 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015747 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015747 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.015457 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.016066 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017904 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.013385
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1752894350113934
Iter. 1: Coupled cluster CCSD energy : -460.1889437674963119
Iter. 2: Coupled cluster CCSD energy : -460.1940990677520631
Iter. 3: Coupled cluster CCSD energy : -460.1945279199457559
Iter. 4: Coupled cluster CCSD energy : -460.1945142061121601
Iter. 5: Coupled cluster CCSD energy : -460.1944929253759256
Iter. 6: Coupled cluster CCSD energy : -460.1944981765972216
Iter. 7: Coupled cluster CCSD energy : -460.1944975375563445
Iter. 8: Coupled cluster CCSD energy : -460.1944975277246499
CCSD energy converged to within 0.10D-07 is -460.194497527725
Final 2-norm of the CC vector function: 8.91414688D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0202957847
Total RSTAR energy: -460.1752894350
Total CCSD energy: -460.1944975277
+--------------------------------------------+
! 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: 551
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 0.3547908476 9.6543500684
2 0.5689547708 15.4820468669
3 0.6550206102 17.8240174892
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.839706680117558
@@ 1 2 -459.625542756904338
@@ 1 3 -459.539476917540867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3156 %
Double Excitation Contribution : 5.6844 %
||T1||/||T2|| : 4.0733
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 | 9 | | 0.958215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.051102 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.165651 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.056528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194232
Printed all double excitations greater than 0.047684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9214 %
Double Excitation Contribution : 49.0786 %
||T1||/||T2|| : 1.0186
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 | | 0.665057 |
| 1 1 | 1 2 | 9 | | 0.162631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.155964 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.456743 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.161514 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.261771 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.261771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.142718
Printed all double excitations greater than 0.140112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5903 %
Double Excitation Contribution : 85.4097 %
||T1||/||T2|| : 0.4133
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 | | -0.214117 |
| 1 1 | 1 2 | 9 | | 0.168487 |
| 1 1 | 2 2 | 10 | | -0.197306 |
| 1 1 | 6 2 | 14 | | -0.145268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.594977 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.405961 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.405961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.076394
Printed all double excitations greater than 0.184835
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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 0.1668556298 4.5403726507
2 0.5924177018 16.1205056956
3 0.7128930849 19.3988076335
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.027641897902072
@@ 1 2 -459.602079825955798
@@ 1 3 -459.481604442836840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5314 %
Double Excitation Contribution (+/-): 0.0884 % / 0.3803 %
||T1||/||T2|| : 14.5736
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 | 9 | | 0.980287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018127 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.016532 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.014726 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015895 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018392 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6593 %
Double Excitation Contribution (+/-): 0.1020 % / 4.2387 %
||T1||/||T2|| : 4.6944
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 | | 0.935262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.107868 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.051486 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051747 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051747 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.051486 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051747 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195611
Printed all double excitations greater than 0.041669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8428 %
Double Excitation Contribution (+/-): 0.1206 % / 1.0366 %
||T1||/||T2|| : 9.2420
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 | 10 | | 0.975014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.066420 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.022819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021515
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.1506213350 4.0986150156
2 0.5833962687 15.8750200143
3 0.6778056957 18.4440312066
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.043876192771563
@@ 2 2 -459.611101259023258
@@ 2 3 -459.516691831979813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8862 %
Double Excitation Contribution : 11.1138 %
||T1||/||T2|| : 2.8280
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 | 7 | | 0.936175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.279504 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.069295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.188559
Printed all double excitations greater than 0.066675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0275 %
Double Excitation Contribution : 87.9725 %
||T1||/||T2|| : 0.3698
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 | 7 | | 0.280187 |
| 1 2 | 2 1 | 8 | | -0.159067 |
| 1 2 | 6 1 | 12 | | -0.119123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.892418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.069361
Printed all double excitations greater than 0.187587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2397 %
Double Excitation Contribution : 15.7603 %
||T1||/||T2|| : 2.3119
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 | 8 | | 0.910811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.268361 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.101317 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.184181 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.097097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.183564
Printed all double excitations greater than 0.079399
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.1354806709 3.6866165885
2 0.5324154440 14.4877612050
3 0.6700482319 18.2329398772
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.059016856837786
@@ 2 2 -459.662082083761504
@@ 2 3 -459.524449295832255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6237 %
Double Excitation Contribution (+/-): 0.1088 % / 2.2675 %
||T1||/||T2|| : 6.4095
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 | 7 | | 0.979173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.123549 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3037 %
Double Excitation Contribution (+/-): 1.5509 % / 73.1453 %
||T1||/||T2|| : 0.5820
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 | 7 | | 0.402362 |
| 1 2 | 2 1 | 8 | | -0.174752 |
| 1 2 | 6 1 | 12 | | -0.228139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.816912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.100606
Printed all double excitations greater than 0.172854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6084 %
Double Excitation Contribution (+/-): 0.2457 % / 3.1459 %
||T1||/||T2|| : 5.3371
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 | 8 | | 0.960914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.099131 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.106760 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.042728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036833
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.1506213350 4.0986150156
2 0.5833962687 15.8750200143
3 0.6778056957 18.4440312066
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.043876192771563
@@ 3 2 -459.611101259023258
@@ 3 3 -459.516691831979813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8862 %
Double Excitation Contribution : 11.1138 %
||T1||/||T2|| : 2.8280
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 | 8 | | 0.936175 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.279504 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.069295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.188559
Printed all double excitations greater than 0.066675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0275 %
Double Excitation Contribution : 87.9725 %
||T1||/||T2|| : 0.3698
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 | 8 | | 0.280187 |
| 1 3 | 2 1 | 9 | | -0.159067 |
| 1 3 | 6 1 | 13 | | -0.119123 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.892418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.069361
Printed all double excitations greater than 0.187587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2397 %
Double Excitation Contribution : 15.7603 %
||T1||/||T2|| : 2.3119
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 | 9 | | 0.910811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.184181 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.097097 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.268361 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.101317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.183564
Printed all double excitations greater than 0.079399
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.1354806709 3.6866165885
2 0.5324154440 14.4877612050
3 0.6700482319 18.2329398772
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.059016856837786
@@ 3 2 -459.662082083761504
@@ 3 3 -459.524449295832255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6237 %
Double Excitation Contribution (+/-): 0.1088 % / 2.2675 %
||T1||/||T2|| : 6.4095
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 | 8 | | 0.979173 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.123549 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3037 %
Double Excitation Contribution (+/-): 1.5509 % / 73.1453 %
||T1||/||T2|| : 0.5820
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 | 8 | | 0.402362 |
| 1 3 | 2 1 | 9 | | -0.174752 |
| 1 3 | 6 1 | 13 | | -0.228139 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.816912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.100606
Printed all double excitations greater than 0.172854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6084 %
Double Excitation Contribution (+/-): 0.2457 % / 3.1459 %
||T1||/||T2|| : 5.3371
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 | 9 | | 0.960914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.106760 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.042728 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.099131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036833
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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 0.6158960478 16.7593839906
2 0.8406183165 22.8743879849
3 0.8438709508 22.9628966647
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.578601479906524
@@ 4 2 -459.353879211197977
@@ 4 3 -459.350626576967727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3124 %
Double Excitation Contribution : 99.6876 %
||T1||/||T2|| : 0.0560
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 | 6 | | 0.031119 |
| 2 3 | 2 1 | 7 | | 0.024304 |
| 3 2 | 1 1 | 3 | | 0.031119 |
| 3 2 | 2 1 | 4 | | 0.024304 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.957300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.011179
Printed all double excitations greater than 0.199687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6392 %
Double Excitation Contribution : 3.3608 %
||T1||/||T2|| : 5.3623
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 | 6 | | -0.695122 |
| 3 2 | 1 1 | 3 | | 0.695122 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039883 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039883 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039883 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196610
Printed all double excitations greater than 0.036665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6747 %
Double Excitation Contribution : 3.3253 %
||T1||/||T2|| : 5.3919
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 | 6 | | 0.695158 |
| 3 2 | 1 1 | 3 | | 0.695158 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038188 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038188 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.037335 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.036536 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.036536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036471
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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 0.5601702528 15.2430079729
2 0.8053288631 21.9141131095
3 0.8433338454 22.9482812843
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.634327274888278
@@ 4 2 -459.389168664614033
@@ 4 3 -459.351163682328661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9143 %
Double Excitation Contribution (+/-): 0.2359 % / 98.8498 %
||T1||/||T2|| : 0.0961
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 | 6 | | -0.053362 |
| 2 3 | 2 1 | 7 | | -0.041518 |
| 3 2 | 1 1 | 3 | | 0.053362 |
| 3 2 | 2 1 | 4 | | 0.041518 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.952868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.019124
Printed all double excitations greater than 0.199084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2316 %
Double Excitation Contribution (+/-): 0.0994 % / 0.6690 %
||T1||/||T2|| : 11.3640
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 | 6 | | 0.703200 |
| 3 2 | 1 1 | 3 | | 0.703200 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.017659 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019168 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019168 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.017659 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.017668 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.017668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9877 %
Double Excitation Contribution (+/-): 0.1229 % / 0.8894 %
||T1||/||T2|| : 9.8888
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 | 6 | | 0.703458 |
| 3 2 | 1 1 | 3 | | -0.703458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.014211 |
| 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | 0.005050 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.013068 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.007360 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | 0.005050 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.006176 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.007360 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.006176 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.013068 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009006 |
| 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.004789 |
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.017426 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006587 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006042 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005559 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.004242 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011913 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009356 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006144 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011913 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004723 |
| 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004874 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009883 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005773 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006144 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011913 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009006 |
| 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.004789 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.017426 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006587 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006042 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004723 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005559 |
| 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.004874 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009883 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.004242 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005773 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011913 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009356 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.004721 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.017147 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.007310 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.004401 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.010252 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.016237 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.006570 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.004721 |
| 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.006311 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.009719 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.006103 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.006476 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.016903 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.004401 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.010252 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.006570 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.004721 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.006311 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.004721 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.004166 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.007676 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004095 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.004166 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.010823 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.009719 |
| 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | -0.004511 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.009719 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.007676 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.006435 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.010823 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.008083 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.006103 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.006103 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.009719 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.006103 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.016903 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.006476 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.004513 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004095 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.006411 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | -0.004511 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.006978 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.006845 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015522 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004124 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006144 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015522 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004124 |
| 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007538 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (-) 338 | -0.004204 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005747 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004030 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004490 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.004038 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015522 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007160 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.017967 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.016547 |
| 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.005499 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.006198 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006144 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015522 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004124 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004124 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (-) 272 | 0.004204 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005747 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004030 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004490 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.004038 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004740 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.008041 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007160 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.017967 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.016547 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004740 |
| 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.005499 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.006198 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.008041 |
| 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.004024
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.1944975277246499
Iter. 1: Coupled cluster CC3 energy : -460.1974958476012034
Iter. 2: Coupled cluster CC3 energy : -460.1978431128238753
Iter. 3: Coupled cluster CC3 energy : -460.1980652159215879
Iter. 4: Coupled cluster CC3 energy : -460.1980833746253552
Iter. 5: Coupled cluster CC3 energy : -460.1980820442337858
Iter. 6: Coupled cluster CC3 energy : -460.1980809192065749
Iter. 7: Coupled cluster CC3 energy : -460.1980806401386985
Iter. 8: Coupled cluster CC3 energy : -460.1980806214336894
Iter. 9: Coupled cluster CC3 energy : -460.1980806266753348
CC3 energy converged to within 0.10D-07 is -460.198080626675
Final 2-norm of the CC vector function: 3.39389271D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0202957847
Total RSTAR energy: -460.1944975277
Total CC3 energy: -460.1980806267
+--------------------------------------------+
! 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: 551
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= 0.655021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3494852681 9.5099779071
2 0.5235273606 14.2459041530
3 0.6085451756 16.5593565825
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.848595358536045
@@ 1 2 -459.674553266100418
@@ 1 3 -459.589535451070844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3013 %
Double Excitation Contribution : 6.6987 %
||T1||/||T2|| : 3.7321
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 | 9 | | 0.953461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058501 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.188644 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193185
Printed all double excitations greater than 0.051764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2366 %
Double Excitation Contribution : 69.7634 %
||T1||/||T2|| : 0.6583
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 | | 0.491956 |
| 1 1 | 1 2 | 9 | | 0.177317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.461932 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.420908 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.420908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9172
Printed all single excitations greater than 0.109976
Printed all double excitations greater than 0.167049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4769 %
Double Excitation Contribution : 84.5231 %
||T1||/||T2|| : 0.4279
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 | | 0.216308 |
| 1 1 | 1 2 | 9 | | 0.251968 |
| 1 1 | 2 2 | 10 | | -0.133406 |
| 1 1 | 6 2 | 14 | | -0.147251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.597874 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.426773 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.426773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.078682
Printed all double excitations greater than 0.183873
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= 0.608545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349648 9.514414
2 0.524766 14.279621
3 0.609570 16.587240
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= 0.609570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349645 9.514324
2 0.524745 14.279051
3 0.609550 16.586703
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.588530500204797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3209 %
Double Excitation Contribution : 6.6791 %
||T1||/||T2|| : 3.7379
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 | 9 | | 0.953555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058332 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.188225 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6795 %
Double Excitation Contribution : 69.3205 %
||T1||/||T2|| : 0.6653
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 | | 0.495934 |
| 1 1 | 1 2 | 9 | | 0.177753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.463264 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.417176 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.417176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.110778
Printed all double excitations greater than 0.166518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1667 %
Double Excitation Contribution : 84.8333 %
||T1||/||T2|| : 0.4228
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 | | 0.210814 |
| 1 1 | 1 2 | 9 | | 0.250289 |
| 1 1 | 2 2 | 10 | | -0.134132 |
| 1 1 | 6 2 | 14 | | -0.147053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.596443 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.429258 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.429258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.077889
Printed all double excitations greater than 0.184210
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= 0.524745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349922 9.521857
2 0.526838 14.336003
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= 0.526838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349916 9.521693
2 0.526801 14.334996
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.671279203186089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3519 %
Double Excitation Contribution : 6.6481 %
||T1||/||T2|| : 3.7473
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 | 9 | | 0.953699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057990 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.187603 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4392 %
Double Excitation Contribution : 68.5608 %
||T1||/||T2|| : 0.6772
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 | | 0.502696 |
| 1 1 | 1 2 | 9 | | 0.178443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.465501 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.410745 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.410745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.112141
Printed all double excitations greater than 0.165603
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350447 9.536150
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350446 9.536115
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.847634852349756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4183 %
Double Excitation Contribution : 6.5817 %
||T1||/||T2|| : 3.7675
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 | 9 | | 0.954008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057507 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.186133 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.054952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193306
Printed all double excitations greater than 0.051310
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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= 0.712893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1677185797 4.5638547104
2 0.5864043109 15.9568730050
3 0.7114810455 19.3603840880
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.030362047010954
@@ 1 2 -459.611676315823559
@@ 1 3 -459.486599581147573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4998 %
Double Excitation Contribution (+/-): 0.0913 % / 0.4089 %
||T1||/||T2|| : 14.1033
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 | 9 | | 0.980391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020119 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.017521 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.015337 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016260 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018927 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7029 %
Double Excitation Contribution (+/-): 0.1217 % / 5.1754 %
||T1||/||T2|| : 4.2283
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 | | 0.931184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.126508 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.052815 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057171 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057171 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.052815 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057171 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6681 %
Double Excitation Contribution (+/-): 0.1340 % / 1.1978 %
||T1||/||T2|| : 8.6071
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 | 10 | | 0.973900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.024044 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.074039 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
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= 0.711481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167719 4.563863
2 0.586404 15.956871
3 0.711482 19.360409
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 -459.486598666152304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4998 %
Double Excitation Contribution (+/-): 0.0913 % / 0.4089 %
||T1||/||T2|| : 14.1033
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 | 9 | | 0.980391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020119 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.017521 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.015337 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016260 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018927 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7029 %
Double Excitation Contribution (+/-): 0.1217 % / 5.1754 %
||T1||/||T2|| : 4.2283
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 | | 0.931184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.126508 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.052815 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.057171 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.057171 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.052815 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.057171 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.057171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6681 %
Double Excitation Contribution (+/-): 0.1340 % / 1.1978 %
||T1||/||T2|| : 8.6071
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 | 10 | | 0.973900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.024044 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.074038 |
| 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
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= 0.586404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167779 4.565491
2 0.586862 15.969323
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= 0.586862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167779 4.565488
2 0.586862 15.969324
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.611218767477510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5013 %
Double Excitation Contribution (+/-): 0.0911 % / 0.4076 %
||T1||/||T2|| : 14.1253
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 | 9 | | 0.980387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020002 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.017477 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.015317 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016243 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018906 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7624 %
Double Excitation Contribution (+/-): 0.1205 % / 5.1171 %
||T1||/||T2|| : 4.2535
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 | | 0.931424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.125275 |
| 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.052778 |
| 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056894 |
| 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056894 |
| 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.052778 |
| 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056894 |
| 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045772
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167959 4.570386
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167959 4.570385
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 -460.030122066083550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5058 %
Double Excitation Contribution (+/-): 0.0906 % / 0.4036 %
||T1||/||T2|| : 14.1893
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 | 9 | | 0.980371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019691 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.017349 |
| 1 1 1 1 | 4 1 2 1 | 12 1 | (-) 67 | 0.015237 |
| 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016187 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018845 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014060
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.677806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1432802469 3.8988538475
2 0.5325276590 14.4908147323
3 0.6688490559 18.2003086373
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.054800379797939
@@ 2 2 -459.665552967645283
@@ 2 3 -459.529231570820855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0385 %
Double Excitation Contribution : 13.9615 %
||T1||/||T2|| : 2.4825
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 | 7 | | 0.920591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.322737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185514
Printed all double excitations greater than 0.074730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8082 %
Double Excitation Contribution : 88.1918 %
||T1||/||T2|| : 0.3659
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 | 7 | | 0.309919 |
| 1 2 | 2 1 | 8 | | -0.093323 |
| 1 2 | 6 1 | 12 | | -0.107153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.068726
Printed all double excitations greater than 0.187821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3047 %
Double Excitation Contribution : 14.6953 %
||T1||/||T2|| : 2.4093
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 | 8 | | 0.917272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.170937 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.109662 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.251705 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.101431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.184721
Printed all double excitations greater than 0.076669
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= 0.668849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143314 3.899771
2 0.532734 14.496443
3 0.668876 18.201038
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.529204777082384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0518 %
Double Excitation Contribution : 13.9482 %
||T1||/||T2|| : 2.4838
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 | 7 | | 0.920665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.322544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185528
Printed all double excitations greater than 0.074695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8062 %
Double Excitation Contribution : 88.1938 %
||T1||/||T2|| : 0.3659
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 | 7 | | 0.309810 |
| 1 2 | 2 1 | 8 | | -0.093526 |
| 1 2 | 6 1 | 12 | | -0.107194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.068720
Printed all double excitations greater than 0.187823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3080 %
Double Excitation Contribution : 14.6920 %
||T1||/||T2|| : 2.4097
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 | 8 | | 0.917300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.171294 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.109663 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.251428 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.101410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.184725
Printed all double excitations greater than 0.076660
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= 0.532734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143803 3.913087
2 0.535678 14.576533
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= 0.535678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143794 3.912823
2 0.535617 14.574887
Converged root to diff. 0.000061 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.662463384825685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2346 %
Double Excitation Contribution : 13.7654 %
||T1||/||T2|| : 2.5029
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 | 7 | | 0.921677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.319875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185725
Printed all double excitations greater than 0.074203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7821 %
Double Excitation Contribution : 88.2179 %
||T1||/||T2|| : 0.3655
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 | 7 | | 0.308299 |
| 1 2 | 2 1 | 8 | | -0.096375 |
| 1 2 | 6 1 | 12 | | -0.107878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.900850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.068650
Printed all double excitations greater than 0.187849
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144988 3.945329
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144985 3.945242
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.053095638101070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6533 %
Double Excitation Contribution : 13.3467 %
||T1||/||T2|| : 2.5480
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 | 7 | | 0.923989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.313711 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.186176
Printed all double excitations greater than 0.073066
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.670048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1302502592 3.5442898455
2 0.4796743895 13.0526041082
3 0.6628740077 18.0377193075
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.067830367513352
@@ 2 2 -459.718406237182649
@@ 2 3 -459.535206618933785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9744 %
Double Excitation Contribution (+/-): 0.1155 % / 2.9101 %
||T1||/||T2|| : 5.6614
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 | 7 | | 0.975469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.145160 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7191 %
Double Excitation Contribution (+/-): 1.3907 % / 71.8902 %
||T1||/||T2|| : 0.6038
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 | 7 | | 0.452405 |
| 1 2 | 2 1 | 8 | | -0.114768 |
| 1 2 | 6 1 | 12 | | -0.204904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.816325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.103381
Printed all double excitations greater than 0.171209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8996 %
Double Excitation Contribution (+/-): 0.5552 % / 3.5452 %
||T1||/||T2|| : 4.8361
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 | 8 | | 0.959849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.072459 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.063977 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.138814 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040499
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= 0.662874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130266 3.544717
2 0.479847 13.057300
3 0.662894 18.038254
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.535186971122812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9768 %
Double Excitation Contribution (+/-): 0.1155 % / 2.9077 %
||T1||/||T2|| : 5.6637
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 | 7 | | 0.975483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.145077 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034775
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 : 26.7127 %
Double Excitation Contribution (+/-): 1.3915 % / 71.8958 %
||T1||/||T2|| : 0.6037
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 | 7 | | 0.452262 |
| 1 2 | 2 1 | 8 | | -0.114928 |
| 1 2 | 6 1 | 12 | | -0.204966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.816333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.103369
Printed all double excitations greater than 0.171216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9037 %
Double Excitation Contribution (+/-): 0.5536 % / 3.5427 %
||T1||/||T2|| : 4.8386
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 | 8 | | 0.959880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.072535 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.063868 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.138704 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040479
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= 0.479847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130754 3.558006
2 0.483884 13.167157
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= 0.483884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130748 3.557821
2 0.483807 13.165049
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.714273950153256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0355 %
Double Excitation Contribution (+/-): 0.1148 % / 2.8497 %
||T1||/||T2|| : 5.7213
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 | 7 | | 0.975823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.143217 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.038145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5847 %
Double Excitation Contribution (+/-): 1.4068 % / 72.0085 %
||T1||/||T2|| : 0.6018
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 | 7 | | 0.449100 |
| 1 2 | 2 1 | 8 | | -0.118644 |
| 1 2 | 6 1 | 12 | | -0.206695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.816357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.103121
Printed all double excitations greater than 0.171365
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131545 3.579531
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131545 3.579518
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.066535757571728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1233 %
Double Excitation Contribution (+/-): 0.1137 % / 2.7630 %
||T1||/||T2|| : 5.8105
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 | 7 | | 0.976323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.140397 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033922
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.677806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1432802469 3.8988538475
2 0.5325276590 14.4908147323
3 0.6688490559 18.2003086373
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.054800379797996
@@ 3 2 -459.665552967645283
@@ 3 3 -459.529231570820855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0385 %
Double Excitation Contribution : 13.9615 %
||T1||/||T2|| : 2.4825
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 | 8 | | 0.920591 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.322737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185514
Printed all double excitations greater than 0.074730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8082 %
Double Excitation Contribution : 88.1918 %
||T1||/||T2|| : 0.3659
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 | 8 | | 0.309919 |
| 1 3 | 2 1 | 9 | | -0.093323 |
| 1 3 | 6 1 | 13 | | -0.107153 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.068726
Printed all double excitations greater than 0.187821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3047 %
Double Excitation Contribution : 14.6953 %
||T1||/||T2|| : 2.4093
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 | 9 | | 0.917272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.251705 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.101431 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.170937 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.109662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.184721
Printed all double excitations greater than 0.076669
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= 0.668849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143314 3.899771
2 0.532734 14.496443
3 0.668876 18.201038
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.529204777082384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0518 %
Double Excitation Contribution : 13.9482 %
||T1||/||T2|| : 2.4838
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 | 8 | | 0.920665 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.322544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185528
Printed all double excitations greater than 0.074695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8062 %
Double Excitation Contribution : 88.1938 %
||T1||/||T2|| : 0.3659
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 | 8 | | 0.309810 |
| 1 3 | 2 1 | 9 | | -0.093526 |
| 1 3 | 6 1 | 13 | | -0.107194 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.068720
Printed all double excitations greater than 0.187823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3080 %
Double Excitation Contribution : 14.6920 %
||T1||/||T2|| : 2.4097
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 | 9 | | 0.917300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.251428 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.101410 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.171294 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.109663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.184725
Printed all double excitations greater than 0.076660
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= 0.532734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143803 3.913087
2 0.535678 14.576533
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= 0.535678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143794 3.912823
2 0.535617 14.574887
Converged root to diff. 0.000061 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.662463384825742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2346 %
Double Excitation Contribution : 13.7654 %
||T1||/||T2|| : 2.5029
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 | 8 | | 0.921677 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.319875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185725
Printed all double excitations greater than 0.074203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7821 %
Double Excitation Contribution : 88.2179 %
||T1||/||T2|| : 0.3655
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 | 8 | | 0.308299 |
| 1 3 | 2 1 | 9 | | -0.096375 |
| 1 3 | 6 1 | 13 | | -0.107878 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.900850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.068650
Printed all double excitations greater than 0.187849
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144988 3.945329
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144985 3.945242
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.053095638101070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6533 %
Double Excitation Contribution : 13.3467 %
||T1||/||T2|| : 2.5480
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 | 8 | | 0.923989 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.313711 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.186176
Printed all double excitations greater than 0.073066
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.670048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1302502592 3.5442898455
2 0.4796743895 13.0526041082
3 0.6628740077 18.0377193075
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.067830367513352
@@ 3 2 -459.718406237182649
@@ 3 3 -459.535206618933785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9744 %
Double Excitation Contribution (+/-): 0.1155 % / 2.9101 %
||T1||/||T2|| : 5.6614
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 | 8 | | 0.975469 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.145160 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7191 %
Double Excitation Contribution (+/-): 1.3907 % / 71.8902 %
||T1||/||T2|| : 0.6038
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 | 8 | | 0.452405 |
| 1 3 | 2 1 | 9 | | -0.114768 |
| 1 3 | 6 1 | 13 | | -0.204904 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.816325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.103381
Printed all double excitations greater than 0.171209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8996 %
Double Excitation Contribution (+/-): 0.5552 % / 3.5452 %
||T1||/||T2|| : 4.8361
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 | 9 | | 0.959849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.063977 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.138814 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045925 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.072459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040499
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= 0.662874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130266 3.544717
2 0.479847 13.057300
3 0.662894 18.038254
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.535186971122869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9768 %
Double Excitation Contribution (+/-): 0.1155 % / 2.9077 %
||T1||/||T2|| : 5.6637
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 | 8 | | 0.975483 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.145077 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034775
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 : 26.7127 %
Double Excitation Contribution (+/-): 1.3915 % / 71.8958 %
||T1||/||T2|| : 0.6037
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 | 8 | | 0.452262 |
| 1 3 | 2 1 | 9 | | -0.114928 |
| 1 3 | 6 1 | 13 | | -0.204966 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.816333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.103369
Printed all double excitations greater than 0.171216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9037 %
Double Excitation Contribution (+/-): 0.5536 % / 3.5427 %
||T1||/||T2|| : 4.8386
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 | 9 | | 0.959880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.063868 |
| 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.138704 |
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045906 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.072535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040479
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= 0.479847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130754 3.558006
2 0.483884 13.167157
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= 0.483884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130748 3.557821
2 0.483807 13.165049
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.714273950153256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0355 %
Double Excitation Contribution (+/-): 0.1148 % / 2.8497 %
||T1||/||T2|| : 5.7213
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 | 8 | | 0.975823 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.143217 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.038145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5847 %
Double Excitation Contribution (+/-): 1.4068 % / 72.0085 %
||T1||/||T2|| : 0.6018
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 | 8 | | 0.449100 |
| 1 3 | 2 1 | 9 | | -0.118644 |
| 1 3 | 6 1 | 13 | | -0.206695 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.816357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.103121
Printed all double excitations greater than 0.171365
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131545 3.579531
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131545 3.579518
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.066535757571728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1233 %
Double Excitation Contribution (+/-): 0.1137 % / 2.7630 %
||T1||/||T2|| : 5.8105
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 | 8 | | 0.976323 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.140397 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033922
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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= 0.843871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5125581735 13.9474173890
2 0.8381157322 22.8062892008
3 0.8411411602 22.8886152840
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.685522453176759
@@ 4 2 -459.359964894495135
@@ 4 3 -459.356939466512927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1232 %
Double Excitation Contribution : 99.8768 %
||T1||/||T2|| : 0.0351
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 | 6 | | 0.016236 |
| 2 3 | 2 1 | 7 | | 0.018735 |
| 3 2 | 1 1 | 3 | | 0.016236 |
| 3 2 | 2 1 | 4 | | 0.018735 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.007020
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3089 %
Double Excitation Contribution : 3.6911 %
||T1||/||T2|| : 5.1081
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 | 6 | | -0.693930 |
| 3 2 | 1 1 | 3 | | 0.693930 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040445 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040445 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040445 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040445 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.041318 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.041318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.038424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2882 %
Double Excitation Contribution : 3.7118 %
||T1||/||T2|| : 5.0932
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 | 6 | | 0.693801 |
| 3 2 | 1 1 | 3 | | 0.693801 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.040202 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038783 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.040202 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038783 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.042701 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.042701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038532
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= 0.841141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512722 13.951879
2 0.838118 22.806352
3 0.841144 22.888698
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.356936421791602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1233 %
Double Excitation Contribution : 99.8767 %
||T1||/||T2|| : 0.0351
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 | 6 | | 0.016255 |
| 2 3 | 2 1 | 7 | | 0.018737 |
| 3 2 | 1 1 | 3 | | 0.016255 |
| 3 2 | 2 1 | 4 | | 0.018737 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.007024
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3089 %
Double Excitation Contribution : 3.6911 %
||T1||/||T2|| : 5.1081
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 | 6 | | -0.693930 |
| 3 2 | 1 1 | 3 | | 0.693930 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040445 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040445 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040445 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040445 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.041318 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.041318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.038424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2881 %
Double Excitation Contribution : 3.7119 %
||T1||/||T2|| : 5.0932
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 | 6 | | 0.693801 |
| 3 2 | 1 1 | 3 | | 0.693801 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.040202 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038783 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.040202 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038783 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.042701 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.042701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038533
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= 0.838118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512903 13.956800
2 0.838121 22.806422
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.359960022786936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1234 %
Double Excitation Contribution : 99.8766 %
||T1||/||T2|| : 0.0352
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 | 6 | | 0.016266 |
| 2 3 | 2 1 | 7 | | 0.018744 |
| 3 2 | 1 1 | 3 | | 0.016266 |
| 3 2 | 2 1 | 4 | | 0.018744 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.970582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.007027
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3089 %
Double Excitation Contribution : 3.6911 %
||T1||/||T2|| : 5.1081
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 | 6 | | -0.693930 |
| 3 2 | 1 1 | 3 | | 0.693930 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040445 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040445 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040445 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040445 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.041318 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.041318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.038424
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.529052 14.396226
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.529052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528377 14.377870
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528406 14.378645
Converged root to diff. -0.000028 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.669675111874369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1413 %
Double Excitation Contribution : 99.8587 %
||T1||/||T2|| : 0.0376
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 | 6 | | 0.018158 |
| 2 3 | 2 1 | 7 | | 0.019377 |
| 3 2 | 1 1 | 3 | | 0.018158 |
| 3 2 | 2 1 | 4 | | 0.019377 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.968439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.007519
Printed all double excitations greater than 0.199859
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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= 0.843334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557219796 12.4008258806
2 0.8026221836 21.8404606133
3 0.8405560610 22.8726939246
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.742358647046160
@@ 4 2 -459.395458443076848
@@ 4 3 -459.357524565723224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3448 %
Double Excitation Contribution (+/-): 0.1755 % / 99.4797 %
||T1||/||T2|| : 0.0588
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 | 6 | | -0.027447 |
| 2 3 | 2 1 | 7 | | -0.031153 |
| 3 2 | 1 1 | 3 | | 0.027447 |
| 3 2 | 2 1 | 4 | | 0.031153 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.969160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.011744
Printed all double excitations greater than 0.199655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.1042 % / 0.7746 %
||T1||/||T2|| : 10.6203
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 | 6 | | 0.702806 |
| 3 2 | 1 1 | 3 | | 0.702806 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022451 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019464 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019464 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022451 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.020330 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.020330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7991 %
Double Excitation Contribution (+/-): 0.1649 % / 1.0359 %
||T1||/||T2|| : 9.0704
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 | 6 | | 0.702822 |
| 3 2 | 1 1 | 3 | | -0.702822 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.022917 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022917 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.021919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021917
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= 0.840556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455895 12.405531
2 0.802624 21.840509
3 0.840558 22.872750
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.357522511420029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3454 %
Double Excitation Contribution (+/-): 0.1756 % / 99.4790 %
||T1||/||T2|| : 0.0589
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 | 6 | | -0.027480 |
| 2 3 | 2 1 | 7 | | -0.031167 |
| 3 2 | 1 1 | 3 | | 0.027480 |
| 3 2 | 2 1 | 4 | | 0.031167 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.969137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.011753
Printed all double excitations greater than 0.199654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1212 %
Double Excitation Contribution (+/-): 0.1042 % / 0.7746 %
||T1||/||T2|| : 10.6203
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 | 6 | | 0.702806 |
| 3 2 | 1 1 | 3 | | 0.702806 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022451 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019464 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019464 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022451 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.020330 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.020330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7991 %
Double Excitation Contribution (+/-): 0.1649 % / 1.0360 %
||T1||/||T2|| : 9.0703
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 | 6 | | 0.702822 |
| 3 2 | 1 1 | 3 | | -0.702822 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.022917 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022917 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.021919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021917
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= 0.802624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458194 12.468101
2 0.802662 21.841555
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.395418207170508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3522 %
Double Excitation Contribution (+/-): 0.1769 % / 99.4709 %
||T1||/||T2|| : 0.0595
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 | 6 | | -0.027913 |
| 2 3 | 2 1 | 7 | | -0.031335 |
| 3 2 | 1 1 | 3 | | 0.027913 |
| 3 2 | 2 1 | 4 | | 0.031335 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.968782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.011870
Printed all double excitations greater than 0.199647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1222 %
Double Excitation Contribution (+/-): 0.1041 % / 0.7737 %
||T1||/||T2|| : 10.6262
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 | 6 | | 0.702810 |
| 3 2 | 1 1 | 3 | | 0.702810 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.022426 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019457 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019457 |
| 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.022426 |
| 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.020321 |
| 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.020321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018739
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475000 12.925404
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474316 12.906808
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474344 12.907568
Converged root to diff. -0.000028 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.723736208158186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4080 %
Double Excitation Contribution (+/-): 0.1854 % / 99.4066 %
||T1||/||T2|| : 0.0640
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 | 6 | | -0.031387 |
| 2 3 | 2 1 | 7 | | -0.032476 |
| 3 2 | 1 1 | 3 | | 0.031387 |
| 3 2 | 2 1 | 4 | | 0.032476 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.966308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.012775
Printed all double excitations greater than 0.199592
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0202957847
Total MP2 energy: -460.1742380496
Total CC2 energy: -460.1752894350
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3562796 | 9.69486 | 78194.324 | 97.62 |
| ^1A1 | 2 | 0.6803757 | 18.51396 | 149325.194 | 88.94 |
| ^1A1 | 3 | 0.7969570 | 21.68630 | 174911.838 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1631660 | 4.43997 | 35810.805 | 99.66 |
| ^3A1 | 2 | 0.6278113 | 17.08361 | 137788.644 | 98.60 |
| ^3A1 | 3 | 0.7131713 | 19.40638 | 156523.011 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1613342 | 4.39013 | 35408.771 | 95.50 |
| ^1B1 | 2 | 0.6760316 | 18.39576 | 148371.783 | 93.16 |
| ^1B1 | 3 | 0.8226993 | 22.38679 | 180561.622 | 97.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1408166 | 3.83181 | 30905.666 | 98.97 |
| ^3B1 | 2 | 0.6686437 | 18.19472 | 146750.337 | 97.76 |
| ^3B1 | 3 | 0.7843152 | 21.34230 | 172137.281 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1613342 | 4.39013 | 35408.771 | 95.50 |
| ^1B2 | 2 | 0.6760316 | 18.39576 | 148371.783 | 93.16 |
| ^1B2 | 3 | 0.8226993 | 22.38679 | 180561.622 | 97.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1408166 | 3.83181 | 30905.666 | 98.97 |
| ^3B2 | 2 | 0.6686437 | 18.19472 | 146750.337 | 97.76 |
| ^3B2 | 3 | 0.7843152 | 21.34230 | 172137.281 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8488552 | 23.09852 | 186302.173 | 98.45 |
| ^1A2 | 2 | 0.8497340 | 23.12244 | 186495.064 | 98.15 |
| ^1A2 | 3 | 0.9634119 | 26.21577 | 211444.469 | 27.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8107628 | 22.06198 | 177941.862 | 99.60 |
| ^3A2 | 2 | 0.8518266 | 23.17938 | 186954.332 | 99.46 |
| ^3A2 | 3 | 0.9311397 | 25.33760 | 204361.532 | 99.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8190098789
2 ^1A1 -459.4949137809
3 ^1A1 -459.3783324550
1 ^3A1 -460.0121233984
2 ^3A1 -459.5474781748
3 ^3A1 -459.4621181147
1 ^1B1 -460.0139552039
2 ^1B1 -459.4992578455
3 ^1B1 -459.3525901416
1 ^3B1 -460.0344728596
2 ^3B1 -459.5066456956
3 ^3B1 -459.3909742640
1 ^1B2 -460.0139552039
2 ^1B2 -459.4992578455
3 ^1B2 -459.3525901416
1 ^3B2 -460.0344728596
2 ^3B2 -459.5066456956
3 ^3B2 -459.3909742640
1 ^1A2 -459.3264342706
2 ^1A2 -459.3255553922
3 ^1A2 -459.2118775398
1 ^3A2 -459.3645266483
2 ^3A2 -459.3234628137
3 ^3A2 -459.2441497728
Total SCF energy: -460.0202957847
Total RSTAR energy: -460.1752894350
Total CCSD energy: -460.1944975277
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3547908 | 9.65435 | 77867.590 | 94.32 |
| ^1A1 | 2 | 0.5689548 | 15.48205 | 124871.137 | 50.92 |
| ^1A1 | 3 | 0.6550206 | 17.82402 | 143760.406 | 14.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1668556 | 4.54037 | 36620.578 | 99.53 |
| ^3A1 | 2 | 0.5924177 | 16.12051 | 130020.656 | 95.66 |
| ^3A1 | 3 | 0.7128931 | 19.39881 | 156461.946 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1506213 | 4.09862 | 33057.562 | 88.89 |
| ^1B1 | 2 | 0.5833963 | 15.87502 | 128040.680 | 12.03 |
| ^1B1 | 3 | 0.6778057 | 18.44403 | 148761.154 | 84.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1354807 | 3.68662 | 29734.570 | 97.62 |
| ^3B1 | 2 | 0.5324154 | 14.48776 | 116851.682 | 25.30 |
| ^3B1 | 3 | 0.6700482 | 18.23294 | 147058.587 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1506213 | 4.09862 | 33057.562 | 88.89 |
| ^1B2 | 2 | 0.5833963 | 15.87502 | 128040.680 | 12.03 |
| ^1B2 | 3 | 0.6778057 | 18.44403 | 148761.154 | 84.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1354807 | 3.68662 | 29734.570 | 97.62 |
| ^3B2 | 2 | 0.5324154 | 14.48776 | 116851.682 | 25.30 |
| ^3B2 | 3 | 0.6700482 | 18.23294 | 147058.587 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6158960 | 16.75938 | 135173.557 | 0.31 |
| ^1A2 | 2 | 0.8406183 | 22.87439 | 184494.393 | 96.64 |
| ^1A2 | 3 | 0.8438710 | 22.96290 | 185208.264 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5601703 | 15.24301 | 122943.159 | 0.91 |
| ^3A2 | 2 | 0.8053289 | 21.91411 | 176749.254 | 99.23 |
| ^3A2 | 3 | 0.8433338 | 22.94828 | 185090.383 | 98.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8397066801
2 ^1A1 -459.6255427569
3 ^1A1 -459.5394769175
1 ^3A1 -460.0276418979
2 ^3A1 -459.6020798260
3 ^3A1 -459.4816044428
1 ^1B1 -460.0438761928
2 ^1B1 -459.6111012590
3 ^1B1 -459.5166918320
1 ^3B1 -460.0590168568
2 ^3B1 -459.6620820838
3 ^3B1 -459.5244492958
1 ^1B2 -460.0438761928
2 ^1B2 -459.6111012590
3 ^1B2 -459.5166918320
1 ^3B2 -460.0590168568
2 ^3B2 -459.6620820838
3 ^3B2 -459.5244492958
1 ^1A2 -459.5786014799
2 ^1A2 -459.3538792112
3 ^1A2 -459.3506265770
1 ^3A2 -459.6343272749
2 ^3A2 -459.3891686646
3 ^3A2 -459.3511636823
Total SCF energy: -460.0202957847
Total RSTAR energy: -460.1944975277
Total CC3 energy: -460.1980806267
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3504458 | 9.53611 | 76913.956 | 93.42 |
| ^1A1 | 2 | 0.5268014 | 14.33500 | 115619.547 | 31.44 |
| ^1A1 | 3 | 0.6095501 | 16.58670 | 133780.788 | 15.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1679586 | 4.57038 | 36862.643 | 99.51 |
| ^3A1 | 2 | 0.5868619 | 15.96932 | 128801.289 | 94.76 |
| ^3A1 | 3 | 0.7114820 | 19.36041 | 156152.240 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1449850 | 3.94524 | 31820.527 | 86.65 |
| ^1B1 | 2 | 0.5356172 | 14.57489 | 117554.396 | 11.78 |
| ^1B1 | 3 | 0.6688758 | 18.20104 | 146801.279 | 85.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1315449 | 3.57952 | 28870.761 | 97.12 |
| ^3B1 | 2 | 0.4838067 | 13.16505 | 106183.291 | 26.58 |
| ^3B1 | 3 | 0.6628937 | 18.03825 | 145488.339 | 95.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1449850 | 3.94524 | 31820.527 | 86.65 |
| ^1B2 | 2 | 0.5356172 | 14.57489 | 117554.396 | 11.78 |
| ^1B2 | 3 | 0.6688758 | 18.20104 | 146801.279 | 85.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1315449 | 3.57952 | 28870.761 | 97.12 |
| ^3B2 | 2 | 0.4838067 | 13.16505 | 106183.291 | 26.58 |
| ^3B2 | 3 | 0.6628937 | 18.03825 | 145488.339 | 95.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5284055 | 14.37865 | 115971.605 | 0.14 |
| ^1A2 | 2 | 0.8381206 | 22.80642 | 183946.209 | 96.31 |
| ^1A2 | 3 | 0.8411442 | 22.88870 | 184609.813 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4743444 | 12.90757 | 104106.565 | 0.41 |
| ^3A2 | 2 | 0.8026624 | 21.84156 | 176164.037 | 99.12 |
| ^3A2 | 3 | 0.8405581 | 22.87275 | 184481.181 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8476348523
2 ^1A1 -459.6712792032
3 ^1A1 -459.5885305002
1 ^3A1 -460.0301220661
2 ^3A1 -459.6112187675
3 ^3A1 -459.4865986662
1 ^1B1 -460.0530956381
2 ^1B1 -459.6624633848
3 ^1B1 -459.5292047771
1 ^3B1 -460.0665357576
2 ^3B1 -459.7142739502
3 ^3B1 -459.5351869711
1 ^1B2 -460.0530956381
2 ^1B2 -459.6624633848
3 ^1B2 -459.5292047771
1 ^3B2 -460.0665357576
2 ^3B2 -459.7142739502
3 ^3B2 -459.5351869711
1 ^1A2 -459.6696751119
2 ^1A2 -459.3599600228
3 ^1A2 -459.3569364218
1 ^3A2 -459.7237362082
2 ^3A2 -459.3954182072
3 ^3A2 -459.3575225114
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 172.418 70.199
Date and time (Linux) : Thu Jan 16 08:12:36 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 53 seconds
Total wall time used in DALTON: 1 minute 10 seconds
Date and time (Linux) : Thu Jan 16 08:12:36 2020
Host name : nazare094.cluster
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