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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 10:26:22 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.09804650 Isotope 1
1 : 0.00000000 0.00000000 -3.40195350 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 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 3.360345 0.000000 1.000000 0.000000
IC 3.360345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 150395.00 MHz ( 5.016637 cm-1)
@ Nuclear repulsion energy : 4.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.73516293 -4.41034397 -14.71132396
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254775 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.26 seconds
Total CPU time used in HERMIT: 0.31 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884251 -10.683411 -8.072280 -2.396790 -0.650071
-0.347397 -0.222224 -0.197849 -0.021874
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 10:26:22 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.949997320 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004068
@ MULPOP H 0.06; Cl -0.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.010239117 2.49D-01 -6.02D-02 5 2 2 0
Virial theorem: -V/T = 1.999959
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.014116291 7.49D-02 -3.88D-03 5 2 2 0
Virial theorem: -V/T = 2.001260
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.014563330 1.60D-02 -4.47D-04 5 2 2 0
Virial theorem: -V/T = 2.000869
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.014615159 4.57D-03 -5.18D-05 5 2 2 0
Virial theorem: -V/T = 2.000892
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.014619612 1.32D-03 -4.45D-06 5 2 2 0
Virial theorem: -V/T = 2.000899
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.014619881 1.16D-04 -2.69D-07 5 2 2 0
Virial theorem: -V/T = 2.000901
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.014619883 2.70D-05 -1.91D-09 5 2 2 0
Virial theorem: -V/T = 2.000901
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.014619883 4.56D-06 -8.50D-11 5 2 2 0
Virial theorem: -V/T = 2.000901
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 10 -460.014619883 8.07D-07 -2.39D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.014619883203 8.07D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86349445 -10.58064365 -8.04707937 -1.05825014 -0.51114835
-0.00739092 0.30962467 0.36646338 0.48595972 0.66932818
0.72631363 1.23431670 1.45622843 1.76756299 1.88513755
2.24284173 2.25985791 2.39712107 2.66362400 3.37859015
3.96280206 4.33734278 4.61658485 4.66773518 5.45333491
2 B1 -8.04523839 -0.46439455 0.43558780 0.58084969 0.89012569
1.73550363 2.25391017 2.37505872 2.41865506 3.56756849
3.88194901 4.36715952
3 B2 -8.04523839 -0.46439455 0.43558780 0.58084969 0.89012569
1.73550363 2.25391017 2.37505872 2.41865506 3.56756849
3.88194901 4.36715952
4 A2 0.66932818 2.24284173 2.39712107 3.37859015
E(LUMO) : -0.00739092 au (symmetry 1)
- E(HOMO) : -0.46439455 au (symmetry 2)
------------------------------------------
gap : 0.45700363 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.119 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.014619883203
@ Nuclear repulsion: 4.857142857143
@ Electronic energy: -464.871762740346
@ Final gradient norm: 0.000000806971
Date and time (Linux) : Thu Jan 16 10:26:22 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0001 -0.0001 0.1123 0.5275 0.6865 -0.1044
2 H :s -0.0000 -0.0003 0.0002 -0.0098 0.0079 -0.1615 1.8314
3 H :s -0.0000 -0.0004 -0.0001 -0.0279 -0.0318 0.6314 -1.6768
5 H :pz -0.0000 -0.0003 -0.0000 0.0116 0.0349 -0.0171 0.0009
6 H :dxx 0.0000 0.0000 -0.0000 -0.0003 -0.0020 0.0077 -0.0756
7 H :dyy 0.0000 0.0000 -0.0000 -0.0003 -0.0020 0.0077 -0.0756
8 H :dzz -0.0000 -0.0001 -0.0001 0.0014 0.0007 0.0067 -0.0791
9 Cl :s 1.0000 0.0006 0.0002 -0.0017 0.0007 0.0054 -0.0078
10 Cl :s -0.0001 -0.9949 0.0040 -0.0143 0.0006 0.0308 -0.0720
11 Cl :s -0.0004 0.0117 -0.0016 0.9472 -0.1474 -0.1258 -0.1096
12 Cl :s 0.0000 -0.0044 -0.0011 0.0056 0.0001 0.0395 0.2185
13 Cl :s 0.0002 0.0022 0.0006 0.0145 -0.0649 -0.4766 -0.3666
14 Cl :pz -0.0000 0.0040 1.0063 -0.0039 -0.0046 -0.1002 0.0199
15 Cl :pz 0.0001 0.0019 0.0243 -0.0201 -0.7442 0.2521 0.2418
16 Cl :pz -0.0000 -0.0002 -0.0083 0.0090 0.0180 0.1449 -0.0289
17 Cl :pz -0.0000 -0.0011 -0.0112 0.0059 0.0253 0.4886 -0.2171
18 Cl :dxx 0.0001 -0.0011 0.0004 0.0020 -0.0056 -0.0020 0.0288
19 Cl :dyy 0.0001 -0.0011 0.0004 0.0020 -0.0056 -0.0020 0.0288
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0033 0.0114 0.0163 0.0641
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0041 0.0318 0.0986
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0041 0.0318 0.0986
23 Cl :dzz 0.0000 -0.0016 0.0002 0.0041 0.0288 0.0586 0.2352
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0041 0.0169 -0.0037
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0041 0.0169 -0.0037
26 Cl :fzzz -0.0000 -0.0002 -0.0019 0.0001 -0.0019 0.0158 -0.0021
Orbital 8 9 10 11 12 13 14
1 H :s 0.0976 -0.1685 0.0000 -0.0881 -1.1652 0.8217 -5.0060
2 H :s -0.4223 -0.0203 -0.0000 0.8756 0.8427 -0.7043 5.3561
3 H :s 0.6689 1.2168 -0.0000 -0.3430 -0.7157 -0.3649 1.2513
4 H :pz -0.0004 -0.0164 -0.0000 0.0249 0.0899 -0.0291 0.0245
5 H :pz -0.0688 0.1659 0.0000 -0.4875 -1.3584 0.2203 0.0569
6 H :dxx 0.0182 0.0061 -0.0036 -0.0366 -0.0692 0.0448 -0.3098
7 H :dyy 0.0182 0.0061 0.0036 -0.0366 -0.0692 0.0448 -0.3098
8 H :dzz 0.0131 -0.0074 0.0000 -0.0324 -0.0446 0.0559 -0.3672
9 Cl :s 0.0195 0.0338 0.0000 -0.0015 -0.0214 0.2249 0.0043
10 Cl :s 0.0437 0.1903 0.0000 -0.0181 -0.0793 1.8842 0.0255
11 Cl :s 0.3703 0.4833 0.0000 0.0294 0.0630 5.0775 0.0221
12 Cl :s 1.3662 0.7288 -0.0000 0.1803 -0.7528 -2.4929 0.0390
13 Cl :s -5.9439 -3.9336 -0.0000 -0.5781 3.8040 4.0757 -0.2191
14 Cl :pz 0.4034 -1.2496 0.0000 -0.5924 0.3218 -0.4343 -2.5066
15 Cl :pz 1.6137 -4.8577 0.0000 -2.2658 0.8262 -1.3105 -7.8566
16 Cl :pz -0.5641 1.7462 -0.0000 0.8375 -0.4850 0.6793 3.8720
17 Cl :pz -0.9687 3.7461 -0.0000 1.3587 -1.3863 0.5340 3.6905
18 Cl :dxx 0.2194 0.0867 -0.0825 0.0798 -0.1556 -0.4738 0.0116
19 Cl :dyy 0.2194 0.0867 0.0825 0.0798 -0.1556 -0.4738 0.0116
20 Cl :dzz 0.2158 0.1411 -0.0000 -0.0758 -0.0341 -0.4603 -0.0049
21 Cl :dxx 1.0060 0.5389 -0.4462 0.3098 -0.8226 -1.7498 0.0736
22 Cl :dyy 1.0060 0.5389 0.4462 0.3098 -0.8226 -1.7498 0.0736
23 Cl :dzz 1.0076 0.6442 -0.0000 -0.2390 -0.1395 -1.8118 -0.0980
24 Cl :fxxz -0.0619 0.1859 0.0018 0.1013 -0.0673 0.0933 0.4370
25 Cl :fyyz -0.0619 0.1859 -0.0018 0.1013 -0.0673 0.0933 0.4370
26 Cl :fzzz -0.0642 0.1885 -0.0000 0.0877 -0.0368 0.0779 0.4831
Orbital 15
1 H :s -4.4539
2 H :s 5.1456
3 H :s 0.8147
4 H :pz -0.0603
5 H :pz 0.7300
6 H :dxx -0.2899
7 H :dyy -0.2899
8 H :dzz -0.3063
9 Cl :s 0.0422
10 Cl :s 0.3460
11 Cl :s 0.9183
12 Cl :s -0.5181
13 Cl :s 0.9872
14 Cl :pz 3.3622
15 Cl :pz 10.8272
16 Cl :pz -5.1690
17 Cl :pz -4.5576
18 Cl :dxx -0.0465
19 Cl :dyy -0.0465
20 Cl :dzz -0.1382
21 Cl :dxx -0.3255
22 Cl :dyy -0.3255
23 Cl :dzz -0.6722
24 Cl :fxxz -0.5592
25 Cl :fyyz -0.5592
26 Cl :fzzz -0.6248
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0007 0.0084 0.0474 -0.0771 0.0147 0.0032
2 H :px -0.0000 -0.0149 -0.1066 -0.5373 0.9542 -0.0080 0.1501
3 H :dxz -0.0000 -0.0024 0.0035 -0.0088 -0.0193 0.0307 -0.0554
4 Cl :px -1.0057 0.0106 1.2649 -0.2525 0.2049 3.8547 0.1074
5 Cl :px -0.0169 -0.9414 4.9819 -0.9242 0.7293 12.1688 0.3495
6 Cl :px 0.0085 -0.0167 -1.7719 0.3555 -0.2855 -5.9526 -0.1626
7 Cl :px 0.0082 -0.0448 -3.3195 0.6982 -0.6358 -5.3816 -0.1932
8 Cl :dxz 0.0004 0.0010 0.0074 0.1237 0.1403 0.0213 -1.2169
9 Cl :dxz -0.0002 0.0063 0.0542 0.6728 0.5968 -0.0068 0.8899
10 Cl :fxxx 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449
11 Cl :fxyy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449
12 Cl :fxzz 0.0012 -0.0052 -0.1978 0.0285 -0.0069 -0.6999 0.0850
Orbital 8 9 10 11 12
1 H :px 0.0189 0.0000 0.3850 -1.2219 0.0822
2 H :px 0.1619 0.0000 -0.1050 0.7914 -0.0400
3 H :dxz -0.2304 0.0000 0.9350 0.3314 0.0841
4 Cl :px 0.1899 0.0000 -0.1498 -0.1127 -3.0110
5 Cl :px 0.6351 0.0000 -0.3162 -0.4631 -12.4368
6 Cl :px -0.2856 -0.0000 0.2871 0.1519 3.8072
7 Cl :px -0.3197 -0.0000 0.1331 0.0532 5.0321
8 Cl :dxz -0.1671 -0.0000 -0.1810 -0.1286 -0.0115
9 Cl :dxz 0.1249 0.0000 0.2561 0.2409 0.0151
10 Cl :fxxx 0.1143 -0.2041 0.0395 0.0709 1.0730
11 Cl :fxyy 0.1143 0.6124 0.0395 0.0709 1.0730
12 Cl :fxzz -0.6329 -0.0000 -0.1811 -0.0692 1.0589
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0007 0.0084 0.0474 -0.0771 0.0147 0.0032
2 H :py -0.0000 -0.0149 -0.1066 -0.5373 0.9542 -0.0080 0.1501
3 H :dyz -0.0000 -0.0024 0.0035 -0.0088 -0.0193 0.0307 -0.0554
4 Cl :py -1.0057 0.0106 1.2649 -0.2525 0.2049 3.8547 0.1074
5 Cl :py -0.0169 -0.9414 4.9819 -0.9242 0.7293 12.1688 0.3495
6 Cl :py 0.0085 -0.0167 -1.7719 0.3555 -0.2855 -5.9526 -0.1626
7 Cl :py 0.0082 -0.0448 -3.3195 0.6982 -0.6358 -5.3816 -0.1932
8 Cl :dyz 0.0004 0.0010 0.0074 0.1237 0.1403 0.0213 -1.2169
9 Cl :dyz -0.0002 0.0063 0.0542 0.6728 0.5968 -0.0068 0.8899
10 Cl :fxxy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449
11 Cl :fyyy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449
12 Cl :fyzz 0.0012 -0.0052 -0.1978 0.0285 -0.0069 -0.6999 0.0850
Orbital 8 9 10 11 12
1 H :py 0.0189 0.0000 0.3850 -1.2219 0.0822
2 H :py 0.1619 -0.0000 -0.1050 0.7914 -0.0400
3 H :dyz -0.2304 0.0000 0.9350 0.3314 0.0841
4 Cl :py 0.1899 0.0000 -0.1498 -0.1127 -3.0110
5 Cl :py 0.6351 0.0000 -0.3162 -0.4631 -12.4368
6 Cl :py -0.2856 -0.0000 0.2871 0.1519 3.8072
7 Cl :py -0.3197 -0.0000 0.1331 0.0532 5.0321
8 Cl :dyz -0.1671 -0.0000 -0.1810 -0.1286 -0.0115
9 Cl :dyz 0.1249 0.0000 0.2561 0.2409 0.0151
10 Cl :fxxy 0.1143 0.6124 0.0395 0.0709 1.0730
11 Cl :fyyy 0.1143 -0.2041 0.0395 0.0709 1.0730
12 Cl :fyzz -0.6329 -0.0000 -0.1811 -0.0692 1.0589
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0072 0.0336 -0.0627 0.9980
2 Cl :dxy 0.1650 -1.2346 -0.0046 0.0605
3 Cl :dxy 0.8924 0.8685 0.0088 -0.0721
4 Cl :fxyz -0.0036 -0.0005 0.9969 0.0812
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 10:26:22 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.2688033998017545
Iter. 1: Coupled cluster CC2 energy : -460.2687724191770826
Iter. 2: Coupled cluster CC2 energy : -460.2703811048540388
Iter. 3: Coupled cluster CC2 energy : -460.2706401404921621
Iter. 4: Coupled cluster CC2 energy : -460.2706147782909056
Iter. 5: Coupled cluster CC2 energy : -460.2706112222855950
Iter. 6: Coupled cluster CC2 energy : -460.2706147804425996
Iter. 7: Coupled cluster CC2 energy : -460.2706148074321391
Iter. 8: Coupled cluster CC2 energy : -460.2706146459418619
Iter. 9: Coupled cluster CC2 energy : -460.2706146653629276
Iter. 10: Coupled cluster CC2 energy : -460.2706146633519211
CC2 energy converged to within 0.10D-07 is -460.270614663352
Final 2-norm of the CC vector function: 3.64603386D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0146198832
Total MP2 energy: -460.2688033998
Total CC2 energy: -460.2706146634
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180561191 8.6547472568
2 0.5794930233 15.7688073042
3 0.6248874118 17.0040514497
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.952558544265514
@@ 1 2 -459.691121640045139
@@ 1 3 -459.645727251579558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8481 %
Double Excitation Contribution : 3.1519 %
||T1||/||T2|| : 5.5431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.962918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.076574 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.055330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9318 %
Double Excitation Contribution : 4.0682 %
||T1||/||T2|| : 4.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.886995 |
| 1 1 | 3 5 | 87 | | 0.306292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.102981 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.056339 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.048820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2021 %
Double Excitation Contribution : 7.7979 %
||T1||/||T2|| : 3.4386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.545072 |
| 1 1 | 2 5 | 86 | | -0.259826 |
| 1 1 | 3 5 | 87 | | 0.581763 |
| 2 2 | 1 2 | 116 | | -0.277520 |
| 3 3 | 1 2 | 136 | | -0.277520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.110835 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.057855 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.106182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192044
Printed all double excitations greater than 0.055849
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1324893559 3.6052187668
2 0.5355428946 14.5728634648
3 0.5443483269 14.8124714667
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.138125307462190
@@ 1 2 -459.735071768790135
@@ 1 3 -459.726266336474282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5600 %
Double Excitation Contribution (+/-): 0.1131 % / 0.3269 %
||T1||/||T2|| : 15.0423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.969077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.014570 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.013832 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.014869 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.014138 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.014138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.013267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3001 %
Double Excitation Contribution (+/-): 0.1737 % / 0.5262 %
||T1||/||T2|| : 11.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.944978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.019676 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.021487 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.017585 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.018663 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.018663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2528 %
Double Excitation Contribution (+/-): 0.2657 % / 0.4816 %
||T1||/||T2|| : 11.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.677344 |
| 3 3 | 1 2 | 136 | | -0.677344 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.026335 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.026335 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017288
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1392430001 3.7889947743
2 0.4808134259 13.0835988643
3 0.5373927048 14.6231993625
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.131371663250775
@@ 2 2 -459.789801237494657
@@ 2 3 -459.733221958531487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3252 %
Double Excitation Contribution : 5.6748 %
||T1||/||T2|| : 4.0770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.959391 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.164596 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.054950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9342 %
Double Excitation Contribution : 6.0658 %
||T1||/||T2|| : 3.9352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.936251 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.166575 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.076972 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.058792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193839
Printed all double excitations greater than 0.049257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0137 %
Double Excitation Contribution : 3.9863 %
||T1||/||T2|| : 4.9077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.962387 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.042843 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.066646 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.069301 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049591 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.061189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039931
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1222200062 3.3257755455
2 0.4682632172 12.7420903150
3 0.5206412918 14.1673702274
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.148394657201379
@@ 2 2 -459.802351446137322
@@ 2 3 -459.749973371526323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6635 %
Double Excitation Contribution (+/-): 0.2114 % / 1.1251 %
||T1||/||T2|| : 8.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.977547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025874 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.068589 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.026187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2008 %
Double Excitation Contribution (+/-): 0.5743 % / 1.2249 %
||T1||/||T2|| : 7.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.901056 |
| 1 2 | 3 2 | 74 | | 0.352972 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.059040 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.074287 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.028957 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.027313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4999 %
Double Excitation Contribution (+/-): 0.4798 % / 1.0203 %
||T1||/||T2|| : 8.1032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.314839 |
| 1 2 | 3 2 | 74 | | 0.929524 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.024932 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.041478 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.045376 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026052 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | (+) 10670 | -0.025783 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | (-) 10670 | 0.031759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024496
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1392430001 3.7889947743
2 0.4808134259 13.0835988643
3 0.5373927048 14.6231993625
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.131371663250775
@@ 3 2 -459.789801237494657
@@ 3 3 -459.733221958531487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3252 %
Double Excitation Contribution : 5.6748 %
||T1||/||T2|| : 4.0770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.959391 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.164596 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.054950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9342 %
Double Excitation Contribution : 6.0658 %
||T1||/||T2|| : 3.9352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.936251 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.058792 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.076972 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.166575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193839
Printed all double excitations greater than 0.049257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0137 %
Double Excitation Contribution : 3.9863 %
||T1||/||T2|| : 4.9077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.962387 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.042843 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.061189 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.066646 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049591 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.069301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039931
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1222200062 3.3257755455
2 0.4682632172 12.7420903150
3 0.5206412918 14.1673702274
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.148394657201379
@@ 3 2 -459.802351446137322
@@ 3 3 -459.749973371526323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6635 %
Double Excitation Contribution (+/-): 0.2114 % / 1.1251 %
||T1||/||T2|| : 8.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.977547 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.068589 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.026187 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2008 %
Double Excitation Contribution (+/-): 0.5743 % / 1.2249 %
||T1||/||T2|| : 7.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.901056 |
| 1 3 | 3 2 | 82 | | 0.352972 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.027313 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.028957 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.059040 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.074287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4999 %
Double Excitation Contribution (+/-): 0.4798 % / 1.0203 %
||T1||/||T2|| : 8.1032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.314839 |
| 1 3 | 3 2 | 82 | | 0.929524 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.024932 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | (+) 11830 | -0.025783 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | (-) 11830 | 0.031759 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.041478 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.045376 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024496
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5929397871 16.1347123610
2 0.5946435748 16.1810747827
3 0.6610852181 17.9890438645
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.677674876222056
@@ 4 2 -459.675971088519987
@@ 4 3 -459.609529445279577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6880 %
Double Excitation Contribution : 3.3120 %
||T1||/||T2|| : 5.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687621 |
| 3 2 | 1 2 | 31 | | 0.687621 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044849 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.052621 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.038131 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.052621 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044849 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.038131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7982 %
Double Excitation Contribution : 3.2018 %
||T1||/||T2|| : 5.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684139 |
| 3 2 | 1 2 | 31 | | -0.684139 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036135 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.052750 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036135 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.052750 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036135 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9180 %
Double Excitation Contribution : 3.0820 %
||T1||/||T2|| : 5.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.678380 |
| 3 2 | 2 2 | 32 | | 0.678380 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.038154 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.040115 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.038154 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.040115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035111
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5730677024 15.5939654284
2 0.5967058269 16.2371915171
3 0.6338389162 17.2476342750
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.697546960949069
@@ 4 2 -459.673908836416160
@@ 4 3 -459.636775747186391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0566 %
Double Excitation Contribution (+/-): 0.2740 % / 0.6694 %
||T1||/||T2|| : 10.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.691046 |
| 3 2 | 1 2 | 31 | | 0.691046 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.020145 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.025580 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.020145 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.025580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9146 %
Double Excitation Contribution (+/-): 0.2896 % / 0.7958 %
||T1||/||T2|| : 9.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.692930 |
| 3 2 | 1 2 | 31 | | -0.692930 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021754 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | 0.021038 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.026740 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.021038 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.026740 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1439 %
Double Excitation Contribution (+/-): 0.2446 % / 0.6115 %
||T1||/||T2|| : 10.7613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.678668 |
| 3 2 | 2 2 | 32 | | -0.678668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.020705 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.020705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018505
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.2706146633519211
Iter. 1: Coupled cluster CCSD energy : -460.2836848541688255
Iter. 2: Coupled cluster CCSD energy : -460.2912716604936918
Iter. 3: Coupled cluster CCSD energy : -460.2910088809957756
Iter. 4: Coupled cluster CCSD energy : -460.2911293606672416
Iter. 5: Coupled cluster CCSD energy : -460.2911479152484731
Iter. 6: Coupled cluster CCSD energy : -460.2911507539418494
Iter. 7: Coupled cluster CCSD energy : -460.2911500962051150
Iter. 8: Coupled cluster CCSD energy : -460.2911512631757205
Iter. 9: Coupled cluster CCSD energy : -460.2911510065302991
Iter. 10: Coupled cluster CCSD energy : -460.2911509570262183
Iter. 11: Coupled cluster CCSD energy : -460.2911509381357291
Iter. 12: Coupled cluster CCSD energy : -460.2911509481584176
Iter. 13: Coupled cluster CCSD energy : -460.2911509530094349
CCSD energy converged to within 0.10D-07 is -460.291150953009
Final 2-norm of the CC vector function: 6.03411403D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0146198832
Total RSTAR energy: -460.2706146634
Total CCSD energy: -460.2911509530
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3160274487 8.5995443280
2 0.5263440028 14.3225488865
3 0.5673483441 15.4383337710
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.975123504288376
@@ 1 2 -459.764806950221782
@@ 1 3 -459.723802608953179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9682 %
Double Excitation Contribution : 7.0318 %
||T1||/||T2|| : 3.6361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.939485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.175597 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.061548 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.069863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.192840
Printed all double excitations greater than 0.053035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3554 %
Double Excitation Contribution : 48.6446 %
||T1||/||T2|| : 1.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.557551 |
| 1 1 | 1 5 | 85 | | 0.171203 |
| 1 1 | 2 5 | 86 | | -0.305284 |
| 1 1 | 6 5 | 90 | | -0.186390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.495394 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.236702 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.170032 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.170032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9096
Printed all single excitations greater than 0.143325
Printed all double excitations greater than 0.139491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0568 %
Double Excitation Contribution : 17.9432 %
||T1||/||T2|| : 2.1385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.474496 |
| 1 1 | 2 5 | 86 | | 0.666399 |
| 1 1 | 3 5 | 87 | | 0.282599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.185861 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.087237 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.095220 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.097930 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.097930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9053
Printed all single excitations greater than 0.181170
Printed all double excitations greater than 0.084719
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344396349 3.6582885585
2 0.5335055233 14.5174237724
3 0.5406611523 14.7121383424
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.156711318101259
@@ 1 2 -459.757645429718934
@@ 1 3 -459.750489800719322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4184 %
Double Excitation Contribution (+/-): 0.1167 % / 0.4649 %
||T1||/||T2|| : 13.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.968103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015936 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.015542 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017497 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.016565 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.016565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0744 %
Double Excitation Contribution (+/-): 0.1666 % / 1.7590 %
||T1||/||T2|| : 7.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.428751 |
| 1 1 | 2 5 | 86 | | 0.783004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.055986 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028217 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | (-) 4090 | 0.031094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8954
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6602 %
Double Excitation Contribution (+/-): 0.2177 % / 1.1221 %
||T1||/||T2|| : 8.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.284219 |
| 1 1 | 2 5 | 86 | | -0.344078 |
| 2 2 | 1 2 | 116 | | -0.605053 |
| 3 3 | 1 2 | 136 | | -0.605053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.027130 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.026288 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.035338 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.035338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023150
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1300059389 3.5376415539
2 0.4800354273 13.0624284457
3 0.5363343956 14.5944013042
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.161145014074350
@@ 2 2 -459.811115525744242
@@ 2 3 -459.754816557389631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7606 %
Double Excitation Contribution : 12.2394 %
||T1||/||T2|| : 2.6777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.923416 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.279514 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.080891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.187361
Printed all double excitations greater than 0.069970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1216 %
Double Excitation Contribution : 12.8784 %
||T1||/||T2|| : 2.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.867262 |
| 1 2 | 3 2 | 74 | | 0.267278 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.215048 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.080443 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.187619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.186678
Printed all double excitations greater than 0.071773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6613 %
Double Excitation Contribution : 5.3387 %
||T1||/||T2|| : 4.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.242705 |
| 1 2 | 3 2 | 74 | | 0.934998 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.049626 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.079312 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.076760 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.049080 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.059695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194588
Printed all double excitations greater than 0.046211
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1169988564 3.1837008341
2 0.4623554222 12.5813310340
3 0.5101828208 13.8827807546
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.174152096591797
@@ 2 2 -459.828795530847799
@@ 2 3 -459.780968132190651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2210 %
Double Excitation Contribution (+/-): 0.1369 % / 2.6421 %
||T1||/||T2|| : 5.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968816 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.126769 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.041527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197201
Printed all double excitations greater than 0.033341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2987 %
Double Excitation Contribution (+/-): 0.6371 % / 7.0641 %
||T1||/||T2|| : 3.4619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.204485 |
| 1 2 | 2 2 | 73 | | 0.819624 |
| 1 2 | 3 2 | 74 | | 0.424997 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.216574 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.060023 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.102227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192144
Printed all double excitations greater than 0.055502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4936 %
Double Excitation Contribution (+/-): 1.0438 % / 47.4625 %
||T1||/||T2|| : 1.0303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.252241 |
| 1 2 | 2 2 | 73 | | 0.468096 |
| 1 2 | 3 2 | 74 | | 0.259024 |
| 1 2 | 6 2 | 77 | | -0.362167 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.648098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.143518
Printed all double excitations greater than 0.139293
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1300059389 3.5376415539
2 0.4800354273 13.0624284457
3 0.5363343956 14.5944013042
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.161145014074350
@@ 3 2 -459.811115525744242
@@ 3 3 -459.754816557389574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7606 %
Double Excitation Contribution : 12.2394 %
||T1||/||T2|| : 2.6777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.923416 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.279514 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.080891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.187361
Printed all double excitations greater than 0.069970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1216 %
Double Excitation Contribution : 12.8784 %
||T1||/||T2|| : 2.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.867262 |
| 1 3 | 3 2 | 82 | | 0.267278 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.215048 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.080443 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.187619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.186678
Printed all double excitations greater than 0.071773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6613 %
Double Excitation Contribution : 5.3387 %
||T1||/||T2|| : 4.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.242705 |
| 1 3 | 3 2 | 82 | | 0.934998 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.049626 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.059695 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.079312 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.049080 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.076760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194588
Printed all double excitations greater than 0.046211
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1169988564 3.1837008341
2 0.4623554222 12.5813310340
3 0.5101828208 13.8827807546
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.174152096591797
@@ 3 2 -459.828795530847856
@@ 3 3 -459.780968132190651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2210 %
Double Excitation Contribution (+/-): 0.1369 % / 2.6421 %
||T1||/||T2|| : 5.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968816 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.126769 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.041527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197201
Printed all double excitations greater than 0.033341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2987 %
Double Excitation Contribution (+/-): 0.6371 % / 7.0641 %
||T1||/||T2|| : 3.4619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.204485 |
| 1 3 | 2 2 | 81 | | 0.819624 |
| 1 3 | 3 2 | 82 | | 0.424997 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.216574 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.060023 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.102227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192144
Printed all double excitations greater than 0.055502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4936 %
Double Excitation Contribution (+/-): 1.0438 % / 47.4625 %
||T1||/||T2|| : 1.0303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.252241 |
| 1 3 | 2 2 | 81 | | 0.468096 |
| 1 3 | 3 2 | 82 | | 0.259024 |
| 1 3 | 6 2 | 85 | | -0.362167 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.648098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.143518
Printed all double excitations greater than 0.139293
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5875397083 15.9877687399
2 0.5894426592 16.0395506682
3 0.6029971252 16.4083864504
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.703611244756530
@@ 4 2 -459.701708293847673
@@ 4 3 -459.688153827841973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3787 %
Double Excitation Contribution : 7.6213 %
||T1||/||T2|| : 3.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.674629 |
| 3 2 | 1 2 | 31 | | 0.674629 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | 0.155945 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059064 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.059064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192228
Printed all double excitations greater than 0.055213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1487 %
Double Excitation Contribution : 4.8513 %
||T1||/||T2|| : 4.4287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.679788 |
| 3 2 | 1 2 | 31 | | -0.679788 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.063398 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.063398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1756 %
Double Excitation Contribution : 89.8244 %
||T1||/||T2|| : 0.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.187906 |
| 2 3 | 2 2 | 52 | | 0.123349 |
| 3 2 | 1 2 | 31 | | 0.187906 |
| 3 2 | 2 2 | 32 | | 0.123349 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.879948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.063798
Printed all double excitations greater than 0.189551
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5495801445 14.9548364668
2 0.5697989358 15.5050177648
3 0.5917499049 16.1023340186
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.741570808487154
@@ 4 2 -459.721352017196239
@@ 4 3 -459.699401048105415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1040 %
Double Excitation Contribution (+/-): 0.3159 % / 91.5801 %
||T1||/||T2|| : 0.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.184907 |
| 2 3 | 2 2 | 52 | | 0.074474 |
| 3 2 | 1 2 | 31 | | 0.184907 |
| 3 2 | 2 2 | 32 | | -0.074474 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.891468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.056935
Printed all double excitations greater than 0.191725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.2062 % / 1.0170 %
||T1||/||T2|| : 8.9863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.691545 |
| 3 2 | 1 2 | 31 | | 0.691545 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.032883 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.032883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4334 %
Double Excitation Contribution (+/-): 0.2126 % / 1.3540 %
||T1||/||T2|| : 7.9266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.692031 |
| 3 2 | 1 2 | 31 | | -0.692031 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.033313 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.025858 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.033824 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.033824 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.025858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025033
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.2911509530094349
Iter. 1: Coupled cluster CC3 energy : -460.3011325425213158
Iter. 2: Coupled cluster CC3 energy : -460.3016291319276547
Iter. 3: Coupled cluster CC3 energy : -460.3021072325516343
Iter. 4: Coupled cluster CC3 energy : -460.3021489464501883
Iter. 5: Coupled cluster CC3 energy : -460.3021400111443882
Iter. 6: Coupled cluster CC3 energy : -460.3021398236885489
Iter. 7: Coupled cluster CC3 energy : -460.3021400025347134
Iter. 8: Coupled cluster CC3 energy : -460.3021395603919927
Iter. 9: Coupled cluster CC3 energy : -460.3021395365305466
Iter. 10: Coupled cluster CC3 energy : -460.3021395325085905
CC3 energy converged to within 0.10D-07 is -460.302139532509
Final 2-norm of the CC vector function: 8.60033537D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0146198832
Total RSTAR energy: -460.2911509530
Total CC3 energy: -460.3021395325
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.567348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3087326423 8.4010425476
2 0.4756608951 12.9433913707
3 0.5482525138 14.9187097960
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.993406890215340
@@ 1 2 -459.826478637391176
@@ 1 3 -459.753887018749310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0975 %
Double Excitation Contribution : 8.9025 %
||T1||/||T2|| : 3.1989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.931958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.211741 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.074128 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.067162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190890
Printed all double excitations greater than 0.059674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9568 %
Double Excitation Contribution : 68.0432 %
||T1||/||T2|| : 0.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.421017 |
| 1 1 | 1 5 | 85 | | 0.223944 |
| 1 1 | 2 5 | 86 | | -0.200026 |
| 1 1 | 6 5 | 90 | | -0.160819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.520636 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.200037 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.338343 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.338343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.113061
Printed all double excitations greater than 0.164977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.4870 %
Double Excitation Contribution : 49.5130 %
||T1||/||T2|| : 1.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.233624 |
| 1 1 | 1 5 | 85 | | -0.167778 |
| 1 1 | 2 5 | 86 | | 0.580673 |
| 1 1 | 3 5 | 87 | | 0.235119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.154372 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.355790 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.184824 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.307161 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.307161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.142108
Printed all double excitations greater than 0.140731
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= 0.548253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308841 8.403983
2 0.476248 12.959377
3 0.548604 14.928262
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= 0.548604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308839 8.403935
2 0.476240 12.959153
3 0.548599 14.928139
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.753540516278065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1124 %
Double Excitation Contribution : 8.8876 %
||T1||/||T2|| : 3.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.932019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.211467 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.074046 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.067203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190906
Printed all double excitations greater than 0.059624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1464 %
Double Excitation Contribution : 67.8536 %
||T1||/||T2|| : 0.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.422430 |
| 1 1 | 1 5 | 85 | | 0.223914 |
| 1 1 | 2 5 | 86 | | -0.200984 |
| 1 1 | 6 5 | 90 | | -0.161309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.521260 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.200770 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.336250 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.336250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9128
Printed all single excitations greater than 0.113396
Printed all double excitations greater than 0.164747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1088 %
Double Excitation Contribution : 48.8912 %
||T1||/||T2|| : 1.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.239568 |
| 1 1 | 1 5 | 85 | | -0.165184 |
| 1 1 | 2 5 | 86 | | 0.583461 |
| 1 1 | 3 5 | 87 | | 0.236461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.156115 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.351648 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.183457 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.304142 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.304142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.142981
Printed all double excitations greater than 0.139844
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= 0.476240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309224 8.414425
2 0.478339 13.016265
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= 0.478339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309215 8.414162
2 0.478285 13.014793
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.823854672964785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1639 %
Double Excitation Contribution : 8.8361 %
||T1||/||T2|| : 3.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.932205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.210544 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.073703 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.067370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190960
Printed all double excitations greater than 0.059451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8179 %
Double Excitation Contribution : 67.1821 %
||T1||/||T2|| : 0.6989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.427469 |
| 1 1 | 1 5 | 85 | | 0.223690 |
| 1 1 | 2 5 | 86 | | -0.204353 |
| 1 1 | 6 5 | 90 | | -0.163000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.523288 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | 0.203354 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.328876 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.328876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9125
Printed all single excitations greater than 0.114574
Printed all double excitations greater than 0.163929
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310034 8.436444
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310030 8.436358
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.992109089032169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2768 %
Double Excitation Contribution : 8.7232 %
||T1||/||T2|| : 3.2348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.932630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.208456 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.072983 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.067706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191078
Printed all double excitations greater than 0.059070
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.540661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1368227629 3.7231367712
2 0.5274742725 14.3533050908
3 0.5385900844 14.6557817196
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.165316769562708
@@ 1 2 -459.774665259974938
@@ 1 3 -459.763549448060530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3419 %
Double Excitation Contribution (+/-): 0.1321 % / 0.5260 %
||T1||/||T2|| : 12.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.968153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018073 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.017064 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018830 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017991 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3981 %
Double Excitation Contribution (+/-): 0.2249 % / 4.3770 %
||T1||/||T2|| : 4.5530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.668930 |
| 1 1 | 2 5 | 86 | | 0.512754 |
| 2 2 | 2 2 | 117 | | 0.216449 |
| 3 3 | 2 2 | 137 | | 0.216449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.100819 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.044720 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.051828 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.051828 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.044720 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.051828 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.051828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.195344
Printed all double excitations greater than 0.042904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0936 %
Double Excitation Contribution (+/-): 0.2140 % / 1.6924 %
||T1||/||T2|| : 7.1733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.276591 |
| 1 1 | 2 5 | 86 | | -0.653200 |
| 2 2 | 1 2 | 116 | | -0.456428 |
| 3 3 | 1 2 | 136 | | -0.456428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.031772 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.047462 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.040562 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.040562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027614
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= 0.538590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136823 3.723142
2 0.527476 14.353350
3 0.538589 14.655755
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 -459.763550416477813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3419 %
Double Excitation Contribution (+/-): 0.1321 % / 0.5260 %
||T1||/||T2|| : 12.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.968152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018073 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.017064 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018830 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017991 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3977 %
Double Excitation Contribution (+/-): 0.2250 % / 4.3774 %
||T1||/||T2|| : 4.5528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.668973 |
| 1 1 | 2 5 | 86 | | 0.512644 |
| 2 2 | 2 2 | 117 | | 0.216450 |
| 3 3 | 2 2 | 137 | | 0.216450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.100824 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.044722 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.051831 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.051831 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.044722 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.051831 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.051831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0938 %
Double Excitation Contribution (+/-): 0.2140 % / 1.6922 %
||T1||/||T2|| : 7.1736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.276540 |
| 1 1 | 2 5 | 86 | | -0.653241 |
| 2 2 | 1 2 | 116 | | -0.456415 |
| 3 3 | 1 2 | 136 | | -0.456415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.031764 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.047461 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.040561 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.040561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027613
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= 0.527476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136825 3.723198
2 0.527549 14.355344
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.774590336026506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3419 %
Double Excitation Contribution (+/-): 0.1321 % / 0.5260 %
||T1||/||T2|| : 12.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.968153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018067 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.017063 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018830 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017990 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4194 %
Double Excitation Contribution (+/-): 0.2247 % / 4.3559 %
||T1||/||T2|| : 4.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.667963 |
| 1 1 | 2 5 | 86 | | 0.513823 |
| 2 2 | 2 2 | 117 | | 0.216430 |
| 3 3 | 2 2 | 137 | | 0.216430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.100554 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.044593 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.051658 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.051658 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.044593 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.051658 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.051658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9103
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042805
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137079 3.730104
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137079 3.730103
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 -460.165060750382054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3523 %
Double Excitation Contribution (+/-): 0.1298 % / 0.5179 %
||T1||/||T2|| : 12.3847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.968143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.017692 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.016853 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.018694 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017835 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016097
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.536334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1197112245 3.2575081234
2 0.4657626103 12.6740453401
3 0.4990460850 13.5797347561
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.182428308036094
@@ 2 2 -459.836376922185934
@@ 2 3 -459.803093447555057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4982 %
Double Excitation Contribution : 16.5018 %
||T1||/||T2|| : 2.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.899729 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.337926 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.090223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182755
Printed all double excitations greater than 0.081245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0879 %
Double Excitation Contribution : 41.9121 %
||T1||/||T2|| : 1.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.297229 |
| 1 2 | 2 2 | 73 | | 0.664295 |
| 1 2 | 3 2 | 74 | | 0.201438 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.548830 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.233083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.152431
Printed all double excitations greater than 0.129479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3445 %
Double Excitation Contribution : 58.6555 %
||T1||/||T2|| : 0.8396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.161449 |
| 1 2 | 2 2 | 73 | | 0.584819 |
| 1 2 | 6 2 | 77 | | -0.162249 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.710618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.128599
Printed all double excitations greater than 0.153174
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= 0.499046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119934 3.263575
2 0.466175 12.685256
3 0.499776 13.599600
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= 0.499776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119930 3.263466
2 0.466169 12.685098
3 0.499762 13.599220
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.802377392135099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5804 %
Double Excitation Contribution : 16.4196 %
||T1||/||T2|| : 2.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.900198 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.336854 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.090097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.182845
Printed all double excitations greater than 0.081042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0652 %
Double Excitation Contribution : 40.9348 %
||T1||/||T2|| : 1.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.294629 |
| 1 2 | 2 2 | 73 | | 0.672236 |
| 1 2 | 3 2 | 74 | | 0.203193 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.540202 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.232985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.153708
Printed all double excitations greater than 0.127961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3001 %
Double Excitation Contribution : 59.6999 %
||T1||/||T2|| : 0.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.165259 |
| 1 2 | 2 2 | 73 | | 0.574938 |
| 1 2 | 6 2 | 77 | | -0.163451 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.717949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.126965
Printed all double excitations greater than 0.154531
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= 0.466169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120124 3.268738
2 0.466516 12.694549
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= 0.466516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120122 3.268687
2 0.466513 12.694475
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.835626156408011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6521 %
Double Excitation Contribution : 16.3479 %
||T1||/||T2|| : 2.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.900605 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.335913 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.089982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.182923
Printed all double excitations greater than 0.080865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9201 %
Double Excitation Contribution : 40.0799 %
||T1||/||T2|| : 1.2227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.292303 |
| 1 2 | 2 2 | 73 | | 0.678987 |
| 1 2 | 3 2 | 74 | | 0.205165 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.532591 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.232833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.154816
Printed all double excitations greater than 0.126617
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121889 3.316779
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121882 3.316571
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.180257796512365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2601 %
Double Excitation Contribution : 15.7399 %
||T1||/||T2|| : 2.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.904055 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.327903 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.088983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.183587
Printed all double excitations greater than 0.079347
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.510183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1097723337 2.9870571492
2 0.4282707181 11.6538390552
3 0.4749107897 12.9229799645
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.192367198761985
@@ 2 2 -459.873868814439959
@@ 2 3 -459.827228742789259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1837 %
Double Excitation Contribution (+/-): 0.1610 % / 3.6553 %
||T1||/||T2|| : 5.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.962827 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.156264 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.046888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.2878 %
Double Excitation Contribution (+/-): 1.8925 % / 44.8197 %
||T1||/||T2|| : 1.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.432510 |
| 1 2 | 2 2 | 73 | | 0.478937 |
| 1 2 | 3 2 | 74 | | 0.270845 |
| 1 2 | 6 2 | 77 | | 0.169688 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.621560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.145997
Printed all double excitations greater than 0.136693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4506 %
Double Excitation Contribution (+/-): 0.2764 % / 7.2730 %
||T1||/||T2|| : 3.4994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.845775 |
| 1 2 | 3 2 | 74 | | 0.379430 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.227109 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.073940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192302
Printed all double excitations greater than 0.054952
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= 0.474911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109932 2.991412
2 0.429084 11.675972
3 0.475144 12.929316
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= 0.475144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109932 2.991397
2 0.429079 11.675846
3 0.475143 12.929307
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.826996244154657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2044 %
Double Excitation Contribution (+/-): 0.1605 % / 3.6351 %
||T1||/||T2|| : 5.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.962954 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.155707 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.046813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8500 %
Double Excitation Contribution (+/-): 1.8791 % / 44.2709 %
||T1||/||T2|| : 1.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.429929 |
| 1 2 | 2 2 | 73 | | 0.486034 |
| 1 2 | 3 2 | 74 | | 0.273410 |
| 1 2 | 6 2 | 77 | | 0.167939 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.617362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.146765
Printed all double excitations greater than 0.135868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2550 %
Double Excitation Contribution (+/-): 0.2716 % / 7.4734 %
||T1||/||T2|| : 3.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.844128 |
| 1 2 | 3 2 | 74 | | 0.379298 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.231554 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.072482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055660
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= 0.429079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110134 2.996901
2 0.430092 11.703402
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= 0.430092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110132 2.996850
2 0.430078 11.703031
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.872061039057542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2299 %
Double Excitation Contribution (+/-): 0.1598 % / 3.6102 %
||T1||/||T2|| : 5.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.963111 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.155020 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.046722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196194
Printed all double excitations greater than 0.038833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5792 %
Double Excitation Contribution (+/-): 1.8619 % / 43.5589 %
||T1||/||T2|| : 1.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.426620 |
| 1 2 | 2 2 | 73 | | 0.495115 |
| 1 2 | 3 2 | 74 | | 0.276560 |
| 1 2 | 6 2 | 77 | | 0.165627 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.611896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.147755
Printed all double excitations greater than 0.134790
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111384 3.030921
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111383 3.030893
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.190756273489342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3752 %
Double Excitation Contribution (+/-): 0.1562 % / 3.4687 %
||T1||/||T2|| : 5.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.963988 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.151079 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.046166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038078
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.536334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1197112245 3.2575081234
2 0.4657626103 12.6740453401
3 0.4990460850 13.5797347561
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.182428308036094
@@ 3 2 -459.836376922185934
@@ 3 3 -459.803093447555057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4982 %
Double Excitation Contribution : 16.5018 %
||T1||/||T2|| : 2.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.899729 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.337926 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.090223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182755
Printed all double excitations greater than 0.081245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0879 %
Double Excitation Contribution : 41.9121 %
||T1||/||T2|| : 1.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.297229 |
| 1 3 | 2 2 | 81 | | 0.664295 |
| 1 3 | 3 2 | 82 | | 0.201438 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.548830 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.233083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.152431
Printed all double excitations greater than 0.129479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3445 %
Double Excitation Contribution : 58.6555 %
||T1||/||T2|| : 0.8396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.161449 |
| 1 3 | 2 2 | 81 | | 0.584819 |
| 1 3 | 6 2 | 85 | | -0.162249 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.710618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.128599
Printed all double excitations greater than 0.153174
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= 0.499046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119934 3.263575
2 0.466175 12.685256
3 0.499776 13.599600
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= 0.499776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119930 3.263466
2 0.466169 12.685098
3 0.499762 13.599220
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.802377392135099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5804 %
Double Excitation Contribution : 16.4196 %
||T1||/||T2|| : 2.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.900198 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.336854 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.090097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.182845
Printed all double excitations greater than 0.081042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0652 %
Double Excitation Contribution : 40.9348 %
||T1||/||T2|| : 1.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.294629 |
| 1 3 | 2 2 | 81 | | 0.672236 |
| 1 3 | 3 2 | 82 | | 0.203193 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.540202 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.232985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.153708
Printed all double excitations greater than 0.127961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3001 %
Double Excitation Contribution : 59.6999 %
||T1||/||T2|| : 0.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.165259 |
| 1 3 | 2 2 | 81 | | 0.574938 |
| 1 3 | 6 2 | 85 | | -0.163451 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.717949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.126965
Printed all double excitations greater than 0.154531
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= 0.466169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120124 3.268738
2 0.466516 12.694549
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= 0.466516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120122 3.268687
2 0.466513 12.694475
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.835626156408011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6521 %
Double Excitation Contribution : 16.3479 %
||T1||/||T2|| : 2.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.900605 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.335913 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.089982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.182923
Printed all double excitations greater than 0.080865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9201 %
Double Excitation Contribution : 40.0799 %
||T1||/||T2|| : 1.2227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.292303 |
| 1 3 | 2 2 | 81 | | 0.678987 |
| 1 3 | 3 2 | 82 | | 0.205165 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.532591 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.232833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.154816
Printed all double excitations greater than 0.126617
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121889 3.316779
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121882 3.316571
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.180257796512365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2601 %
Double Excitation Contribution : 15.7399 %
||T1||/||T2|| : 2.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.904055 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.327903 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.088983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.183587
Printed all double excitations greater than 0.079347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.510183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1097723337 2.9870571492
2 0.4282707181 11.6538390552
3 0.4749107897 12.9229799645
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.192367198761985
@@ 3 2 -459.873868814439959
@@ 3 3 -459.827228742789202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1837 %
Double Excitation Contribution (+/-): 0.1610 % / 3.6553 %
||T1||/||T2|| : 5.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.962827 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.156264 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.046888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.2878 %
Double Excitation Contribution (+/-): 1.8925 % / 44.8197 %
||T1||/||T2|| : 1.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.432510 |
| 1 3 | 2 2 | 81 | | 0.478937 |
| 1 3 | 3 2 | 82 | | 0.270845 |
| 1 3 | 6 2 | 85 | | 0.169688 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.621560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.145997
Printed all double excitations greater than 0.136693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4506 %
Double Excitation Contribution (+/-): 0.2764 % / 7.2730 %
||T1||/||T2|| : 3.4994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.845775 |
| 1 3 | 3 2 | 82 | | 0.379430 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.227109 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.073940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192302
Printed all double excitations greater than 0.054952
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= 0.474911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109932 2.991412
2 0.429084 11.675972
3 0.475144 12.929316
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= 0.475144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109932 2.991397
2 0.429079 11.675846
3 0.475143 12.929307
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.826996244154657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2044 %
Double Excitation Contribution (+/-): 0.1605 % / 3.6351 %
||T1||/||T2|| : 5.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.962954 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.155707 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.046813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8500 %
Double Excitation Contribution (+/-): 1.8791 % / 44.2709 %
||T1||/||T2|| : 1.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.429929 |
| 1 3 | 2 2 | 81 | | 0.486034 |
| 1 3 | 3 2 | 82 | | 0.273410 |
| 1 3 | 6 2 | 85 | | 0.167939 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.617362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.146765
Printed all double excitations greater than 0.135868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2550 %
Double Excitation Contribution (+/-): 0.2716 % / 7.4734 %
||T1||/||T2|| : 3.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.844128 |
| 1 3 | 3 2 | 82 | | 0.379298 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.231554 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.072482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055660
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= 0.429079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110134 2.996901
2 0.430092 11.703402
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= 0.430092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110132 2.996850
2 0.430078 11.703031
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.872061039057542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2299 %
Double Excitation Contribution (+/-): 0.1598 % / 3.6102 %
||T1||/||T2|| : 5.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.963111 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.155020 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.046722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196194
Printed all double excitations greater than 0.038833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5792 %
Double Excitation Contribution (+/-): 1.8619 % / 43.5589 %
||T1||/||T2|| : 1.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.426620 |
| 1 3 | 2 2 | 81 | | 0.495115 |
| 1 3 | 3 2 | 82 | | 0.276560 |
| 1 3 | 6 2 | 85 | | 0.165627 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.611896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.147755
Printed all double excitations greater than 0.134790
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111384 3.030921
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111383 3.030893
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.190756273489285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3752 %
Double Excitation Contribution (+/-): 0.1562 % / 3.4687 %
||T1||/||T2|| : 5.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.963988 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.151079 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.046166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038078
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.602997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4816928781 13.1075299761
2 0.5862944538 15.9538836431
3 0.5873706453 15.9831683030
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.820446654448915
@@ 4 2 -459.715845078688858
@@ 4 3 -459.714768887205992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2954 %
Double Excitation Contribution : 99.7046 %
||T1||/||T2|| : 0.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.025216 |
| 2 3 | 2 2 | 52 | | 0.026957 |
| 3 2 | 1 2 | 31 | | -0.025216 |
| 3 2 | 2 2 | 32 | | 0.026957 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.948699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.010871
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3910 %
Double Excitation Contribution : 6.6090 %
||T1||/||T2|| : 3.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.676311 |
| 3 2 | 1 2 | 31 | | 0.676311 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057666 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.083123 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.083123 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7121 %
Double Excitation Contribution : 6.2879 %
||T1||/||T2|| : 3.8605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.674504 |
| 3 2 | 1 2 | 31 | | -0.674504 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.082166 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.082166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193610
Printed all double excitations greater than 0.050151
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= 0.587371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482697 13.134851
2 0.586311 15.954325
3 0.587384 15.983519
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.714755997095267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3003 %
Double Excitation Contribution : 99.6997 %
||T1||/||T2|| : 0.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.025584 |
| 2 3 | 2 2 | 52 | | 0.027051 |
| 3 2 | 1 2 | 31 | | -0.025584 |
| 3 2 | 2 2 | 32 | | 0.027051 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.948458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.010960
Printed all double excitations greater than 0.199699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4017 %
Double Excitation Contribution : 6.5983 %
||T1||/||T2|| : 3.7624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.676347 |
| 3 2 | 1 2 | 31 | | 0.676347 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057616 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.082989 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.082989 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193289
Printed all double excitations greater than 0.051374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7233 %
Double Excitation Contribution : 6.2767 %
||T1||/||T2|| : 3.8642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.674541 |
| 3 2 | 1 2 | 31 | | -0.674541 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.082011 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.082011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050107
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= 0.586311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482765 13.136694
2 0.586311 15.954333
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.715828579032291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3007 %
Double Excitation Contribution : 99.6993 %
||T1||/||T2|| : 0.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.025611 |
| 2 3 | 2 2 | 52 | | 0.027067 |
| 3 2 | 1 2 | 31 | | -0.025611 |
| 3 2 | 2 2 | 32 | | 0.027067 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.948453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.010968
Printed all double excitations greater than 0.199699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4016 %
Double Excitation Contribution : 6.5984 %
||T1||/||T2|| : 3.7623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.676347 |
| 3 2 | 1 2 | 31 | | 0.676347 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057615 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.082989 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.082989 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193289
Printed all double excitations greater than 0.051375
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488939 13.304698
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488592 13.295252
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488611 13.295787
Converged root to diff. -0.000020 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.813528346154442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3383 %
Double Excitation Contribution : 99.6617 %
||T1||/||T2|| : 0.0583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.028002 |
| 2 3 | 2 2 | 52 | | 0.028084 |
| 3 2 | 1 2 | 31 | | -0.028002 |
| 3 2 | 2 2 | 32 | | 0.028084 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.947069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.011633
Printed all double excitations greater than 0.199661
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.591750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4301478417 11.7049181872
2 0.5682553530 15.4630147401
3 0.5896601104 16.0454678161
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.871991690822085
@@ 4 2 -459.733884179498716
@@ 4 3 -459.712479422154786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5848 %
Double Excitation Contribution (+/-): 0.2287 % / 99.1865 %
||T1||/||T2|| : 0.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.034383 |
| 2 3 | 2 2 | 52 | | 0.037341 |
| 3 2 | 1 2 | 31 | | 0.034383 |
| 3 2 | 2 2 | 32 | | -0.037341 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.946948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.015294
Printed all double excitations greater than 0.199414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3916 %
Double Excitation Contribution (+/-): 0.2656 % / 1.3428 %
||T1||/||T2|| : 7.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690644 |
| 3 2 | 1 2 | 31 | | 0.690644 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.042283 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.042283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution (+/-): 0.2960 % / 1.6438 %
||T1||/||T2|| : 7.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.691355 |
| 3 2 | 1 2 | 31 | | -0.691355 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028067 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.043569 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.043569 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
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= 0.589660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430285 11.708663
2 0.568252 15.462927
3 0.589657 16.045379
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.712482693565448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5857 %
Double Excitation Contribution (+/-): 0.2288 % / 99.1855 %
||T1||/||T2|| : 0.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.034441 |
| 2 3 | 2 2 | 52 | | 0.037343 |
| 3 2 | 1 2 | 31 | | 0.034441 |
| 3 2 | 2 2 | 32 | | -0.037343 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.946921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.015306
Printed all double excitations greater than 0.199413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3916 %
Double Excitation Contribution (+/-): 0.2656 % / 1.3428 %
||T1||/||T2|| : 7.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690644 |
| 3 2 | 1 2 | 31 | | 0.690644 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.042283 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.042283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution (+/-): 0.2960 % / 1.6438 %
||T1||/||T2|| : 7.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.691355 |
| 3 2 | 1 2 | 31 | | -0.691355 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028067 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.043568 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.043568 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027855
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= 0.568252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431679 11.746597
2 0.568262 15.463204
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.733877231153201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5980 %
Double Excitation Contribution (+/-): 0.2299 % / 99.1720 %
||T1||/||T2|| : 0.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.035009 |
| 2 3 | 2 2 | 52 | | 0.037618 |
| 3 2 | 1 2 | 31 | | 0.035009 |
| 3 2 | 2 2 | 32 | | -0.037618 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.946562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.015467
Printed all double excitations greater than 0.199401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.2647 % / 1.3402 %
||T1||/||T2|| : 7.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.690654 |
| 3 2 | 1 2 | 31 | | 0.690654 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.042216 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.042216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439743 11.966010
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439304 11.954057
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439328 11.954711
Converged root to diff. -0.000024 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.862811975440593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6772 %
Double Excitation Contribution (+/-): 0.2357 % / 99.0870 %
||T1||/||T2|| : 0.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.038733 |
| 2 3 | 2 2 | 52 | | 0.039058 |
| 3 2 | 1 2 | 31 | | 0.038733 |
| 3 2 | 2 2 | 32 | | -0.039058 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.944587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.016459
Printed all double excitations greater than 0.199322
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0146198832
Total MP2 energy: -460.2688033998
Total CC2 energy: -460.2706146634
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3180561 | 8.65475 | 69805.249 | 96.85 |
| ^1A1 | 2 | 0.5794930 | 15.76881 | 127184.016 | 95.93 |
| ^1A1 | 3 | 0.6248874 | 17.00405 | 137146.933 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1324894 | 3.60522 | 29078.052 | 99.56 |
| ^3A1 | 2 | 0.5355429 | 14.57286 | 117538.078 | 99.30 |
| ^3A1 | 3 | 0.5443483 | 14.81247 | 119470.647 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1392430 | 3.78899 | 30560.306 | 94.33 |
| ^1B1 | 2 | 0.4808134 | 13.08360 | 105526.348 | 93.93 |
| ^1B1 | 3 | 0.5373927 | 14.62320 | 117944.065 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1222200 | 3.32578 | 26824.191 | 98.66 |
| ^3B1 | 2 | 0.4682632 | 12.74209 | 102771.896 | 98.20 |
| ^3B1 | 3 | 0.5206413 | 14.16737 | 114267.555 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1392430 | 3.78899 | 30560.306 | 94.33 |
| ^1B2 | 2 | 0.4808134 | 13.08360 | 105526.348 | 93.93 |
| ^1B2 | 3 | 0.5373927 | 14.62320 | 117944.065 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1222200 | 3.32578 | 26824.191 | 98.66 |
| ^3B2 | 2 | 0.4682632 | 12.74209 | 102771.896 | 98.20 |
| ^3B2 | 3 | 0.5206413 | 14.16737 | 114267.555 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5929398 | 16.13471 | 130135.240 | 96.69 |
| ^1A2 | 2 | 0.5946436 | 16.18107 | 130509.178 | 96.80 |
| ^1A2 | 3 | 0.6610852 | 17.98904 | 145091.433 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5730677 | 15.59397 | 125773.822 | 99.06 |
| ^3A2 | 2 | 0.5967058 | 16.23719 | 130961.790 | 98.91 |
| ^3A2 | 3 | 0.6338389 | 17.24763 | 139111.561 | 99.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9525585443
2 ^1A1 -459.6911216400
3 ^1A1 -459.6457272516
1 ^3A1 -460.1381253075
2 ^3A1 -459.7350717688
3 ^3A1 -459.7262663365
1 ^1B1 -460.1313716633
2 ^1B1 -459.7898012375
3 ^1B1 -459.7332219585
1 ^3B1 -460.1483946572
2 ^3B1 -459.8023514461
3 ^3B1 -459.7499733715
1 ^1B2 -460.1313716633
2 ^1B2 -459.7898012375
3 ^1B2 -459.7332219585
1 ^3B2 -460.1483946572
2 ^3B2 -459.8023514461
3 ^3B2 -459.7499733715
1 ^1A2 -459.6776748762
2 ^1A2 -459.6759710885
3 ^1A2 -459.6095294453
1 ^3A2 -459.6975469609
2 ^3A2 -459.6739088364
3 ^3A2 -459.6367757472
Total SCF energy: -460.0146198832
Total RSTAR energy: -460.2706146634
Total CCSD energy: -460.2911509530
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3160274 | 8.59954 | 69360.007 | 92.97 |
| ^1A1 | 2 | 0.5263440 | 14.32255 | 115519.155 | 51.36 |
| ^1A1 | 3 | 0.5673483 | 15.43833 | 124518.568 | 82.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1344396 | 3.65829 | 29506.089 | 99.42 |
| ^3A1 | 2 | 0.5335055 | 14.51742 | 117090.927 | 98.07 |
| ^3A1 | 3 | 0.5406612 | 14.71214 | 118661.406 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1300059 | 3.53764 | 28533.005 | 87.76 |
| ^1B1 | 2 | 0.4800354 | 13.06243 | 105355.597 | 87.12 |
| ^1B1 | 3 | 0.5363344 | 14.59440 | 117711.793 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1169989 | 3.18370 | 25678.281 | 97.22 |
| ^3B1 | 2 | 0.4623554 | 12.58133 | 101475.285 | 92.30 |
| ^3B1 | 3 | 0.5101828 | 13.88278 | 111972.185 | 51.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1300059 | 3.53764 | 28533.005 | 87.76 |
| ^1B2 | 2 | 0.4800354 | 13.06243 | 105355.597 | 87.12 |
| ^1B2 | 3 | 0.5363344 | 14.59440 | 117711.793 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1169989 | 3.18370 | 25678.281 | 97.22 |
| ^3B2 | 2 | 0.4623554 | 12.58133 | 101475.285 | 92.30 |
| ^3B2 | 3 | 0.5101828 | 13.88278 | 111972.185 | 51.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5875397 | 15.98777 | 128950.060 | 92.38 |
| ^1A2 | 2 | 0.5894427 | 16.03955 | 129367.709 | 95.15 |
| ^1A2 | 3 | 0.6029971 | 16.40839 | 132342.571 | 10.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5495801 | 14.95484 | 120618.899 | 8.10 |
| ^3A2 | 2 | 0.5697989 | 15.50502 | 125056.410 | 98.78 |
| ^3A2 | 3 | 0.5917499 | 16.10233 | 129874.091 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9751235043
2 ^1A1 -459.7648069502
3 ^1A1 -459.7238026090
1 ^3A1 -460.1567113181
2 ^3A1 -459.7576454297
3 ^3A1 -459.7504898007
1 ^1B1 -460.1611450141
2 ^1B1 -459.8111155257
3 ^1B1 -459.7548165574
1 ^3B1 -460.1741520966
2 ^3B1 -459.8287955308
3 ^3B1 -459.7809681322
1 ^1B2 -460.1611450141
2 ^1B2 -459.8111155257
3 ^1B2 -459.7548165574
1 ^3B2 -460.1741520966
2 ^3B2 -459.8287955308
3 ^3B2 -459.7809681322
1 ^1A2 -459.7036112448
2 ^1A2 -459.7017082938
3 ^1A2 -459.6881538278
1 ^3A2 -459.7415708085
2 ^3A2 -459.7213520172
3 ^3A2 -459.6994010481
Total SCF energy: -460.0146198832
Total RSTAR energy: -460.2911509530
Total CC3 energy: -460.3021395325
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3100304 | 8.43636 | 68043.817 | 91.28 |
| ^1A1 | 2 | 0.4782849 | 13.01479 | 104971.392 | 32.82 |
| ^1A1 | 3 | 0.5485990 | 14.92814 | 120403.566 | 51.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1370788 | 3.73010 | 30085.315 | 99.35 |
| ^3A1 | 2 | 0.5275492 | 14.35534 | 115783.664 | 95.42 |
| ^3A1 | 3 | 0.5385891 | 14.65576 | 118206.647 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1218817 | 3.31657 | 26749.949 | 84.26 |
| ^1B1 | 2 | 0.4665134 | 12.69447 | 102387.850 | 59.92 |
| ^1B1 | 3 | 0.4997621 | 13.59922 | 109685.111 | 40.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1113833 | 3.03089 | 24445.799 | 96.38 |
| ^3B1 | 2 | 0.4300785 | 11.70303 | 94391.318 | 54.58 |
| ^3B1 | 3 | 0.4751433 | 12.92931 | 104281.897 | 92.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1218817 | 3.31657 | 26749.949 | 84.26 |
| ^1B2 | 2 | 0.4665134 | 12.69447 | 102387.850 | 59.92 |
| ^1B2 | 3 | 0.4997621 | 13.59922 | 109685.111 | 40.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1113833 | 3.03089 | 24445.799 | 96.38 |
| ^3B2 | 2 | 0.4300785 | 11.70303 | 94391.318 | 54.58 |
| ^3B2 | 3 | 0.4751433 | 12.92931 | 104281.897 | 92.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4886112 | 13.29579 | 107237.759 | 0.34 |
| ^1A2 | 2 | 0.5863110 | 15.95433 | 128680.379 | 93.40 |
| ^1A2 | 3 | 0.5873835 | 15.98352 | 128915.784 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4393276 | 11.95471 | 96421.253 | 0.68 |
| ^3A2 | 2 | 0.5682623 | 15.46320 | 124719.158 | 98.40 |
| ^3A2 | 3 | 0.5896568 | 16.04538 | 129414.716 | 98.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9921090890
2 ^1A1 -459.8238546730
3 ^1A1 -459.7535405163
1 ^3A1 -460.1650607504
2 ^3A1 -459.7745903360
3 ^3A1 -459.7635504165
1 ^1B1 -460.1802577965
2 ^1B1 -459.8356261564
3 ^1B1 -459.8023773921
1 ^3B1 -460.1907562735
2 ^3B1 -459.8720610391
3 ^3B1 -459.8269962442
1 ^1B2 -460.1802577965
2 ^1B2 -459.8356261564
3 ^1B2 -459.8023773921
1 ^3B2 -460.1907562735
2 ^3B2 -459.8720610391
3 ^3B2 -459.8269962442
1 ^1A2 -459.8135283462
2 ^1A2 -459.7158285790
3 ^1A2 -459.7147559971
1 ^3A2 -459.8628119754
2 ^3A2 -459.7338772312
3 ^3A2 -459.7124826936
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6913.174 1749.691
Date and time (Linux) : Thu Jan 16 10:55:32 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 55 minutes 14 seconds
Total wall time used in DALTON: 29 minutes 10 seconds
Date and time (Linux) : Thu Jan 16 10:55:32 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink