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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:59:59 2020
Host name : nazare065.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.09244385 Isotope 1
1 : 0.00000000 0.00000000 -3.20755615 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.2075561535
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.987278 0.000000 1.000000 0.000000
IC 2.987278 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 169177.11 MHz ( 5.643141 cm-1)
@ Nuclear repulsion energy : 5.151515151515 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.63601076 -4.15832431 -13.87067687
Time used in DERHAM is 0.14 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120115 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.90 seconds
Total CPU time used in HERMIT: 2.24 seconds
Total wall time used in HERMIT: 0.58 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884257 -10.683723 -8.072319 -2.407274 -0.661603
-0.333481 -0.222224 -0.189731 -0.021535
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:00:00 2020
Host name : nazare065.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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.81 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -459.975118520 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004273
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.035044036 2.64D-01 -5.99D-02 5 2 2 0
Virial theorem: -V/T = 1.999684
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.039168641 8.20D-02 -4.12D-03 5 2 2 0
Virial theorem: -V/T = 2.001151
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.039651884 2.03D-02 -4.83D-04 5 2 2 0
Virial theorem: -V/T = 2.000711
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.039733896 6.31D-03 -8.20D-05 5 2 2 0
Virial theorem: -V/T = 2.000746
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.039742891 1.64D-03 -8.99D-06 5 2 2 0
Virial theorem: -V/T = 2.000755
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.039743325 2.52D-04 -4.34D-07 5 2 2 0
Virial theorem: -V/T = 2.000757
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.039743334 6.22D-05 -8.91D-09 5 2 2 0
Virial theorem: -V/T = 2.000757
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.039743334 1.22D-05 -5.22D-10 5 2 2 0
Virial theorem: -V/T = 2.000757
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.039743334 1.37D-06 -1.94D-11 5 2 2 0
Virial theorem: -V/T = 2.000757
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 11 -460.039743334 3.19D-07 -2.84D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.039743334336 3.19D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86054135 -10.58025168 -8.04676824 -1.06445354 -0.52990808
0.01119468 0.23411897 0.25208514 0.35632768 0.52569573
0.61742277 0.93354596 0.94190409 1.12965336 1.38910999
1.45812140 1.47900765 1.51783003 1.96107207 2.12580731
2.23759824 2.35061461 2.46814826 3.07977735 3.21111013
2 B1 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960
1.13961375 1.45077788 1.56720151 1.62837407 1.89517860
2.31250134 2.58662201 3.93040936 3.98368104 4.05324239
4.30265244 4.49903523 4.52931990 5.99024571 6.22899200
6.53872286 8.45242958
3 B2 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960
1.13961375 1.45077788 1.56720151 1.62837407 1.89517860
2.31250134 2.58662201 3.93040936 3.98368104 4.05324239
4.30265244 4.49903523 4.52931990 5.99024571 6.22899200
6.53872286 8.45242958
4 A2 0.52569573 1.47900765 1.51783003 2.12580731 3.92862908
3.94860187 4.01909592 4.30219904 6.10139483 8.08984984
8.71561018
E(LUMO) : 0.01119468 au (symmetry 1)
- E(HOMO) : -0.46685582 au (symmetry 3)
------------------------------------------
gap : 0.47805050 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.427 0.387
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.039743334336
@ Nuclear repulsion: 5.151515151515
@ Electronic energy: -465.191258485851
@ Final gradient norm: 0.000000318687
Date and time (Linux) : Wed Jan 22 19:00:00 2020
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 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 -0.0004 -0.0002 0.1516 0.5852 0.6705 0.1093
2 H :s 0.0000 0.0000 -0.0001 -0.0049 -0.0199 0.0106 -0.2285
3 H :s -0.0000 0.0003 -0.0001 -0.0343 -0.0334 -0.3071 2.1451
4 H :s -0.0000 0.0002 -0.0000 -0.0347 -0.0591 0.9496 -1.7476
5 H :pz -0.0000 -0.0000 -0.0000 -0.0018 0.0024 0.0155 -0.0649
6 H :pz 0.0000 -0.0001 -0.0000 0.0155 0.0060 -0.0742 0.2378
7 H :pz -0.0000 0.0001 -0.0001 0.0082 0.0287 0.0118 -0.1305
8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106
9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106
10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0008 0.0024 -0.0101
11 H :dxx 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299
12 H :dyy 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299
13 H :dzz 0.0000 0.0000 -0.0000 0.0030 0.0033 0.0236 -0.1261
14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262
15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0067 -0.0240
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059
18 Cl :s 0.0025 -1.0030 0.0014 -0.0008 -0.0067 -0.0071 -0.0999
19 Cl :s 0.0065 -0.0088 -0.0076 0.9720 -0.1804 -0.2167 -0.1876
20 Cl :s 0.0011 0.0093 -0.0009 0.0164 0.0106 0.0565 1.8734
21 Cl :s -0.0034 -0.0167 0.0011 -0.0333 0.0002 0.2521 -1.4885
22 Cl :s -0.0015 0.0007 0.0021 -0.0048 -0.0979 -1.0070 -3.3441
23 Cl :pz -0.0022 -0.0046 0.9877 -0.0001 0.0105 -0.0920 0.0332
24 Cl :pz -0.0070 -0.0257 -0.0389 -0.0147 -0.7019 0.2430 0.3470
25 Cl :pz 0.0041 0.0163 0.0253 0.0121 0.0080 0.4261 -0.1509
26 Cl :pz 0.0043 0.0162 0.0254 -0.0182 -0.0421 -0.6991 0.2987
27 Cl :pz 0.0016 0.0059 0.0081 0.0035 0.0204 0.6194 -0.2067
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406
30 Cl :dzz -0.0006 -0.0002 -0.0011 0.0020 0.0159 0.0180 0.0843
31 Cl :dxx -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519
32 Cl :dyy -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519
33 Cl :dzz -0.0000 0.0050 0.0056 -0.0004 -0.0106 -0.0104 0.2383
34 Cl :dxx -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576
35 Cl :dyy -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576
36 Cl :dzz -0.0001 0.0009 0.0002 0.0040 0.0298 0.0964 0.7919
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360
42 Cl :fzzz -0.0001 -0.0004 -0.0010 0.0013 0.0007 0.0952 -0.0334
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140
44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0024 -0.0032 0.0281
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0032 0.0046 0.0170
Orbital 8 9 10 11 12 13 14
1 H :s -0.0351 -0.1911 0.0000 -0.1753 0.7143 -0.6637 -2.3751
2 H :s -0.1311 -0.0472 -0.0000 -0.1737 -0.0298 0.0326 -1.4654
3 H :s 1.1459 0.1160 -0.0000 1.5350 0.3740 -0.1519 6.9790
4 H :s -1.2131 2.1026 -0.0000 -0.6179 0.5185 -1.7020 -0.0402
5 H :pz 0.0019 0.1591 0.0000 -0.4549 0.4380 -0.6122 0.2552
6 H :pz 0.0059 -0.5710 -0.0000 1.6449 -1.6355 2.2751 -0.9808
7 H :pz 0.1258 0.5545 0.0000 -0.9583 1.7830 -2.2131 1.2600
8 H :dxx -0.0038 0.0017 0.0013 -0.0052 0.0100 -0.0078 -0.0256
9 H :dyy -0.0038 0.0017 -0.0013 -0.0052 0.0100 -0.0078 -0.0256
10 H :dzz -0.0062 0.0015 0.0000 -0.0077 -0.0007 -0.0016 -0.0341
11 H :dxx -0.0690 -0.0107 -0.0078 -0.0911 0.0259 -0.0261 -0.5571
12 H :dyy -0.0690 -0.0107 0.0078 -0.0911 0.0259 -0.0261 -0.5571
13 H :dzz -0.0511 0.0428 -0.0000 -0.0447 0.1124 -0.1082 -0.4631
14 H :fxxz 0.0009 0.0597 0.0003 -0.1668 0.1629 -0.2214 0.0878
15 H :fyyz 0.0009 0.0597 -0.0003 -0.1668 0.1629 -0.2214 0.0878
16 H :fzzz -0.0002 0.0605 0.0000 -0.1676 0.1643 -0.2313 0.0983
17 Cl :s 0.0114 -0.0060 -0.0000 -0.0026 0.0239 0.0208 -0.0025
18 Cl :s 0.1912 -0.1031 0.0000 -0.0462 0.4556 0.4003 -0.0469
19 Cl :s 0.2316 -0.1199 -0.0000 -0.0900 1.7054 1.5515 -0.1576
20 Cl :s -3.8839 2.3738 -0.0000 0.9412 -8.7173 -8.4670 1.2183
21 Cl :s 1.7640 0.0764 0.0000 -0.8198 10.9950 7.6931 -1.3737
22 Cl :s 10.3393 -9.1799 0.0000 -1.4081 8.2649 15.7542 -2.2197
23 Cl :pz -0.3930 -1.0013 -0.0000 -0.5277 -0.4292 0.0132 -0.9444
24 Cl :pz -1.5251 -3.9099 -0.0000 -1.9269 -1.0869 -0.1782 -2.9626
25 Cl :pz 1.9127 4.4108 0.0000 2.3334 3.0956 -0.6139 5.2931
26 Cl :pz -3.3656 -7.1264 0.0000 -3.8405 -6.4112 1.5641 -9.4678
27 Cl :pz 1.0503 3.9097 0.0000 1.2213 1.5852 -1.6131 2.2223
28 Cl :dxx -0.1146 0.0489 -0.0684 0.0748 -0.2182 -0.2372 0.0513
29 Cl :dyy -0.1146 0.0489 0.0684 0.0748 -0.2182 -0.2372 0.0513
30 Cl :dzz -0.1015 0.0891 0.0000 -0.0705 -0.2421 -0.1350 -0.0252
31 Cl :dxx -0.5157 0.3381 -0.0532 0.1130 -1.1645 -1.1431 0.1112
32 Cl :dyy -0.5157 0.3381 0.0532 0.1130 -1.1645 -1.1431 0.1112
33 Cl :dzz -0.5229 0.2913 -0.0000 0.1718 -1.2046 -1.2000 0.2844
34 Cl :dxx -1.7681 1.3800 -0.4864 0.5523 -2.3087 -3.3693 0.4196
35 Cl :dyy -1.7681 1.3800 0.4864 0.5523 -2.3087 -3.3693 0.4196
36 Cl :dzz -1.8038 1.1712 -0.0000 -0.1230 -3.2138 -2.3260 -0.0886
37 Cl :fxxz 0.0137 0.0213 -0.0001 0.0070 0.0381 -0.0179 0.0456
38 Cl :fyyz 0.0137 0.0213 0.0001 0.0070 0.0381 -0.0179 0.0456
39 Cl :fzzz 0.0076 0.0074 -0.0000 0.0059 0.0208 -0.0007 0.0255
40 Cl :fxxz 0.4382 0.9216 0.0035 0.5029 0.8506 -0.2016 1.2335
41 Cl :fyyz 0.4382 0.9216 -0.0035 0.5029 0.8506 -0.2016 1.2335
42 Cl :fzzz 0.4605 0.9792 -0.0000 0.5155 0.9189 -0.2701 1.4444
43 Cl :g500 -0.0304 0.0135 0.0084 0.0086 -0.0668 -0.0587 0.0171
44 Cl :g500 -0.0608 0.0270 -0.0000 0.0172 -0.1336 -0.1175 0.0342
45 Cl :g500 -0.0588 0.0419 0.0071 0.0182 -0.1134 -0.1187 0.0094
46 Cl :g500 -0.0304 0.0135 -0.0084 0.0086 -0.0668 -0.0587 0.0171
47 Cl :g500 -0.0588 0.0419 -0.0071 0.0182 -0.1134 -0.1187 0.0094
48 Cl :g500 -0.0289 0.0252 0.0000 -0.0007 -0.0524 -0.0556 -0.0123
Orbital 15
1 H :s -0.6474
2 H :s -0.7014
3 H :s 3.5143
4 H :s -0.6678
5 H :pz 0.6187
6 H :pz -2.4191
7 H :pz 1.6721
10 H :dzz -0.0143
11 H :dxx -0.2035
12 H :dyy -0.2035
13 H :dzz -0.3313
14 H :fxxz 0.2191
15 H :fyyz 0.2191
16 H :fzzz 0.2307
18 Cl :s 0.1254
19 Cl :s 0.5057
20 Cl :s -3.2467
21 Cl :s 3.2216
22 Cl :s 4.6617
23 Cl :pz 3.2657
24 Cl :pz 10.6815
25 Cl :pz -15.3376
26 Cl :pz 25.1185
27 Cl :pz -4.6904
28 Cl :dxx 0.0401
29 Cl :dyy 0.0401
30 Cl :dzz -0.2780
31 Cl :dxx -0.6039
32 Cl :dyy -0.6039
33 Cl :dzz -0.1783
34 Cl :dxx -1.1908
35 Cl :dyy -1.1908
36 Cl :dzz -1.3006
37 Cl :fxxz -0.0698
38 Cl :fyyz -0.0698
39 Cl :fzzz -0.0454
40 Cl :fxxz -3.2980
41 Cl :fyyz -3.2980
42 Cl :fzzz -3.4610
43 Cl :g500 0.0109
44 Cl :g500 0.0217
45 Cl :g500 -0.0772
46 Cl :g500 0.0109
47 Cl :g500 -0.0772
48 Cl :g500 -0.0760
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955
2 H :px 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676
3 H :px 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759
4 H :dxz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178
5 H :dxz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549
6 H :fxxx -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
7 H :fxyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
8 H :fxzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860
9 Cl :px 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654
10 Cl :px 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984
11 Cl :px -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590
12 Cl :px -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194
13 Cl :px -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921
14 Cl :dxz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325
15 Cl :dxz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043
16 Cl :dxz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955
17 Cl :fxxx 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
18 Cl :fxyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
19 Cl :fxzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193
20 Cl :fxxx 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
21 Cl :fxyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
22 Cl :fxzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511
23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.5857 -2.1694 -0.0387 0.3248
2 H :px -0.0000 2.2484 8.2624 0.1303 -1.2459
3 H :px -0.0000 -0.9160 -1.6497 -0.0943 0.8598
4 H :dxz 0.0000 -0.0231 0.0090 0.0086 -0.1335
5 H :dxz -0.0000 0.1752 -0.0904 -0.0879 1.2251
6 H :fxxx -0.0008 -0.2166 -0.8253 -0.0160 0.1227
7 H :fxyy 0.0023 -0.2166 -0.8253 -0.0160 0.1227
8 H :fxzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105
9 Cl :px 0.0000 -0.2017 -0.3013 1.0234 -0.3581
10 Cl :px 0.0000 -0.7097 -0.9848 4.7233 -1.0824
11 Cl :px -0.0000 1.0293 1.4095 -11.4803 0.7550
12 Cl :px -0.0000 -1.8462 -2.2311 30.8963 0.4820
13 Cl :px -0.0000 0.5309 0.6349 -2.7444 0.1567
14 Cl :dxz -0.0000 0.5857 0.0897 0.0144 -0.0310
15 Cl :dxz 0.0000 -1.0000 -0.1119 -0.0474 0.1909
16 Cl :dxz -0.0000 -0.8181 -0.1693 -0.0800 0.7193
17 Cl :fxxx 0.0216 0.0156 -0.0000 -0.1834 -0.0212
18 Cl :fxyy -0.0649 0.0156 -0.0000 -0.1834 -0.0212
19 Cl :fxzz 0.0000 -0.0317 0.0271 -0.1836 0.0155
20 Cl :fxxx -0.2167 0.1290 0.3656 -4.2237 0.0556
21 Cl :fxyy 0.6501 0.1290 0.3656 -4.2237 0.0556
22 Cl :fxzz -0.0000 0.7468 0.0813 -4.1538 -0.5375
23 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128
24 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128
25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955
2 H :py 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676
3 H :py 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759
4 H :dyz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178
5 H :dyz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549
6 H :fxxy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
7 H :fyyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902
8 H :fyzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860
9 Cl :py 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654
10 Cl :py 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984
11 Cl :py -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590
12 Cl :py -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194
13 Cl :py -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921
14 Cl :dyz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325
15 Cl :dyz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043
16 Cl :dyz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955
17 Cl :fxxy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
18 Cl :fyyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087
19 Cl :fyzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193
20 Cl :fxxy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
21 Cl :fyyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691
22 Cl :fyzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511
23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431
25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.5857 -2.1694 -0.0387 0.3248
2 H :py -0.0000 2.2484 8.2624 0.1303 -1.2459
3 H :py -0.0000 -0.9160 -1.6497 -0.0943 0.8598
4 H :dyz 0.0000 -0.0231 0.0090 0.0086 -0.1335
5 H :dyz -0.0000 0.1752 -0.0904 -0.0879 1.2251
6 H :fxxy 0.0023 -0.2166 -0.8253 -0.0160 0.1227
7 H :fyyy -0.0008 -0.2166 -0.8253 -0.0160 0.1227
8 H :fyzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105
9 Cl :py 0.0000 -0.2017 -0.3013 1.0234 -0.3581
10 Cl :py 0.0000 -0.7097 -0.9848 4.7233 -1.0824
11 Cl :py -0.0000 1.0293 1.4095 -11.4803 0.7550
12 Cl :py 0.0000 -1.8462 -2.2311 30.8963 0.4820
13 Cl :py -0.0000 0.5309 0.6349 -2.7444 0.1567
14 Cl :dyz -0.0000 0.5857 0.0897 0.0144 -0.0310
15 Cl :dyz 0.0000 -1.0000 -0.1119 -0.0474 0.1909
16 Cl :dyz -0.0000 -0.8181 -0.1693 -0.0800 0.7193
17 Cl :fxxy -0.0649 0.0156 -0.0000 -0.1834 -0.0212
18 Cl :fyyy 0.0216 0.0156 -0.0000 -0.1834 -0.0212
19 Cl :fyzz 0.0000 -0.0317 0.0271 -0.1836 0.0155
20 Cl :fxxy 0.6501 0.1290 0.3656 -4.2237 0.0556
21 Cl :fyyy -0.2167 0.1290 0.3656 -4.2237 0.0556
22 Cl :fyzz -0.0000 0.7468 0.0813 -4.1538 -0.5375
23 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128
24 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128
25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0025 -0.0161 0.0357 -0.1376 0.0007 -0.0000 0.0003
2 H :dxy 0.0155 0.1051 -0.2384 1.0547 -0.1349 0.0000 0.0473
3 H :fxyz -0.0006 -0.0027 -0.0067 -0.0093 0.1061 0.0000 -0.0053
4 Cl :dxy 0.1369 -0.9004 -0.2055 0.0858 -0.0730 0.0000 -0.3755
5 Cl :dxy 0.1063 1.5674 0.3723 -0.1567 -0.4015 -0.0000 -2.4391
6 Cl :dxy 0.9729 0.9795 0.2633 -0.2055 -0.0856 0.0000 -0.6139
7 Cl :fxyz 0.0003 0.0231 -0.0982 -0.0089 -0.0760 0.0000 0.0565
8 Cl :fxyz -0.0070 -0.1946 0.9746 0.3913 0.0281 -0.0000 -0.0216
9 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 -0.2887 0.4417
10 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 0.2887 0.4417
11 Cl :g500 -0.0142 -0.2913 -0.0750 0.0685 0.7054 0.0000 0.3143
Orbital 8 9 10
1 H :dxy -0.0013 0.0282 -1.2308
2 H :dxy -0.1053 0.0420 0.6276
3 H :fxyz 0.0501 1.0005 0.0369
4 Cl :dxy 0.0188 0.0426 0.0144
5 Cl :dxy 0.0715 -0.0989 -0.0629
6 Cl :dxy 0.0352 -0.0468 -0.0625
7 Cl :fxyz 1.2614 -0.1154 -0.0505
8 Cl :fxyz -0.7086 0.1656 0.0929
9 Cl :g500 -0.0208 0.0299 0.0169
10 Cl :g500 -0.0208 0.0299 0.0169
11 Cl :g500 0.0244 -0.1054 -0.0267
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.40 seconds
Date and time (Linux) : Wed Jan 22 19:00:00 2020
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8605
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5803
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0468
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0454
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0454
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.2708765619179303
Iter. 1: Coupled cluster CC2 energy : -460.2708395131874113
Iter. 2: Coupled cluster CC2 energy : -460.2720089876391398
Iter. 3: Coupled cluster CC2 energy : -460.2721944239542609
Iter. 4: Coupled cluster CC2 energy : -460.2721903471490350
Iter. 5: Coupled cluster CC2 energy : -460.2721889827698192
Iter. 6: Coupled cluster CC2 energy : -460.2721896209239389
Iter. 7: Coupled cluster CC2 energy : -460.2721896818715095
Iter. 8: Coupled cluster CC2 energy : -460.2721896682202214
Iter. 9: Coupled cluster CC2 energy : -460.2721896685916931
CC2 energy converged to within 0.10D-07 is -460.272189668592
Final 2-norm of the CC vector function: 3.27422574D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0397433343
Total MP2 energy: -460.2708765619
Total CC2 energy: -460.2721896686
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 45
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 0.3348594031 9.1119878730
2 0.4946533916 13.4602034890
3 0.5185711462 14.1110386991
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.937330265530932
@@ 1 2 -459.777536277014519
@@ 1 3 -459.753618522404850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7986 %
Double Excitation Contribution : 3.2014 %
||T1||/||T2|| : 5.4987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.946140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.065820 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.049088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6029 %
Double Excitation Contribution : 3.3971 %
||T1||/||T2|| : 5.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.673333 |
| 3 3 | 1 1 | 110 | | -0.673326 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.055584 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055578 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.046983 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.046985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2415 %
Double Excitation Contribution : 3.7585 %
||T1||/||T2|| : 5.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | 0.761260 |
| 1 1 | 3 2 | 46 | | -0.311401 |
| 2 2 | 1 1 | 87 | | 0.308313 |
| 3 3 | 1 1 | 110 | | 0.308312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.042212 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.050771 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.045165 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.045167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038774
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 45
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 0.1703311008 4.6349450265
2 0.4619301708 12.5697593571
3 0.4810597355 13.0903012914
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.101858567802878
@@ 1 2 -459.810259497744426
@@ 1 3 -459.791129933062052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5157 %
Double Excitation Contribution (+/-): 0.1282 % / 0.3561 %
||T1||/||T2|| : 14.3352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.946877 |
| 1 1 | 2 2 | 45 | | 0.249415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0135 %
Double Excitation Contribution (+/-): 0.3785 % / 0.6080 %
||T1||/||T2|| : 10.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.662483 |
| 3 3 | 1 1 | 110 | | 0.662473 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.020073 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027363 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.020072 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027362 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8475 %
Double Excitation Contribution (+/-): 0.3394 % / 0.8131 %
||T1||/||T2|| : 9.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.668892 |
| 2 2 | 2 1 | 88 | | 0.199772 |
| 3 3 | 1 1 | 110 | | -0.668938 |
| 3 3 | 2 1 | 111 | | -0.199775 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.022058 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027139 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.022080 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.027138 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1649414890 4.4882862302
2 0.4235394173 11.5250938127
3 0.4615341848 12.5589840285
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.107248179560713
@@ 2 2 -459.848650251273170
@@ 2 3 -459.810655483796722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8031 %
Double Excitation Contribution : 5.1969 %
||T1||/||T2|| : 4.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.950414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.138685 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.056355 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.045618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1790 %
Double Excitation Contribution : 4.8210 %
||T1||/||T2|| : 4.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.921933 |
| 1 2 | 3 1 | 49 | | -0.242345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055661 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.112030 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.078480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5387 %
Double Excitation Contribution : 4.4613 %
||T1||/||T2|| : 4.6276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.209694 |
| 1 2 | 3 1 | 49 | | 0.943906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.072879 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.056256 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.063346 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.074884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042243
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1471233065 4.0034288198
2 0.4088347662 11.1249599016
3 0.4530418986 12.3278971668
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.125066362078030
@@ 2 2 -459.863354902384913
@@ 2 3 -459.819147769963422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7390 %
Double Excitation Contribution (+/-): 0.2228 % / 1.0382 %
||T1||/||T2|| : 8.8488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.963699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.057604 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.026368 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6159 %
Double Excitation Contribution (+/-): 0.4238 % / 0.9603 %
||T1||/||T2|| : 8.4411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.894071 |
| 1 2 | 3 1 | 49 | | -0.349285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026033 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.042437 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.050340 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3980 %
Double Excitation Contribution (+/-): 0.5142 % / 1.0878 %
||T1||/||T2|| : 7.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.305467 |
| 1 2 | 3 1 | 49 | | 0.921964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031461 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.027281 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.036596 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.036089 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.031343 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.037634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025314
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1649414890 4.4882862302
2 0.4235394173 11.5250938127
3 0.4615341848 12.5589840285
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.107248179560770
@@ 3 2 -459.848650251273227
@@ 3 3 -459.810655483796779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8031 %
Double Excitation Contribution : 5.1969 %
||T1||/||T2|| : 4.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.950414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.045618 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.138685 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.056355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1790 %
Double Excitation Contribution : 4.8210 %
||T1||/||T2|| : 4.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.921933 |
| 1 3 | 3 1 | 60 | | -0.242345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055661 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.112030 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.078480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5387 %
Double Excitation Contribution : 4.4613 %
||T1||/||T2|| : 4.6276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.209694 |
| 1 3 | 3 1 | 60 | | 0.943906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.074884 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.063346 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.056256 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.072879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042243
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1471233065 4.0034288198
2 0.4088347662 11.1249599016
3 0.4530418986 12.3278971668
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.125066362078087
@@ 3 2 -459.863354902384913
@@ 3 3 -459.819147769963422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7390 %
Double Excitation Contribution (+/-): 0.2228 % / 1.0382 %
||T1||/||T2|| : 8.8488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.963699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025506 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.057604 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.026368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6159 %
Double Excitation Contribution (+/-): 0.4238 % / 0.9603 %
||T1||/||T2|| : 8.4411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.894071 |
| 1 3 | 3 1 | 60 | | -0.349285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026033 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.042437 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.050340 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3980 %
Double Excitation Contribution (+/-): 0.5142 % / 1.0878 %
||T1||/||T2|| : 7.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.305467 |
| 1 3 | 3 1 | 60 | | 0.921964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.031343 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.037634 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.036596 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.036089 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.027281 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025314
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4946534864 13.4602060693
2 0.4967741653 13.5179126766
3 0.5491685996 14.9436377601
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.777536182190261
@@ 4 2 -459.775415503328190
@@ 4 3 -459.723021068980813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1101 %
Double Excitation Contribution : 3.8899 %
||T1||/||T2|| : 4.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.671628 |
| 3 2 | 1 1 | 23 | | 0.671593 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043503 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.055431 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050225 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043504 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.055436 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196072
Printed all double excitations greater than 0.039445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2363 %
Double Excitation Contribution : 3.7637 %
||T1||/||T2|| : 5.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.664629 |
| 3 2 | 1 1 | 23 | | 0.664649 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041032 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.055457 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041032 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041030 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.055456 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5472 %
Double Excitation Contribution : 3.4528 %
||T1||/||T2|| : 5.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.656465 |
| 3 2 | 2 1 | 24 | | -0.656586 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.047526 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.047513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037163
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4810590071 13.0902814710
2 0.4983187334 13.5599425146
3 0.5284553825 14.3800024514
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.791130661448790
@@ 4 2 -459.773870935152672
@@ 4 3 -459.743734286078109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8475 %
Double Excitation Contribution (+/-): 0.3394 % / 0.8131 %
||T1||/||T2|| : 9.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.668920 |
| 2 3 | 2 1 | 47 | | 0.199753 |
| 3 2 | 1 1 | 23 | | 0.668921 |
| 3 2 | 2 1 | 24 | | 0.199756 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.022071 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.027141 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.022072 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.027142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6949 %
Double Excitation Contribution (+/-): 0.3623 % / 0.9429 %
||T1||/||T2|| : 8.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.675963 |
| 3 2 | 1 1 | 23 | | -0.675962 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.022884 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.028177 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024309 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.022884 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.028177 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0098 %
Double Excitation Contribution (+/-): 0.2842 % / 0.7060 %
||T1||/||T2|| : 9.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.199805 |
| 2 3 | 2 1 | 47 | | 0.653743 |
| 3 2 | 1 1 | 23 | | -0.199813 |
| 3 2 | 2 1 | 24 | | 0.653763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.022145 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.021883 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.022145 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.021882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019901
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.2721896685916931
Iter. 1: Coupled cluster CCSD energy : -460.2851705995935276
Iter. 2: Coupled cluster CCSD energy : -460.2918972124033985
Iter. 3: Coupled cluster CCSD energy : -460.2918489462269918
Iter. 4: Coupled cluster CCSD energy : -460.2918896114383074
Iter. 5: Coupled cluster CCSD energy : -460.2919002301489968
Iter. 6: Coupled cluster CCSD energy : -460.2919004034171735
Iter. 7: Coupled cluster CCSD energy : -460.2919011208070970
Iter. 8: Coupled cluster CCSD energy : -460.2919015976903552
Iter. 9: Coupled cluster CCSD energy : -460.2919014119327130
Iter. 10: Coupled cluster CCSD energy : -460.2919013494391720
Iter. 11: Coupled cluster CCSD energy : -460.2919013515529514
CCSD energy converged to within 0.10D-07 is -460.291901351553
Final 2-norm of the CC vector function: 8.68960692D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0397433343
Total RSTAR energy: -460.2721896686
Total CCSD energy: -460.2919013516
+--------------------------------------------+
! 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: 21356
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 0.3324403578 9.0461623038
2 0.4922542499 13.3949195226
3 0.5147223590 14.0063078719
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.959460993724178
@@ 1 2 -459.799647101669223
@@ 1 3 -459.777178992565723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8804 %
Double Excitation Contribution : 6.1196 %
||T1||/||T2|| : 3.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.925733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.134540 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.065267 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.058064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.193784
Printed all double excitations greater than 0.049476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3674 %
Double Excitation Contribution : 4.6326 %
||T1||/||T2|| : 4.5372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.669734 |
| 3 3 | 1 1 | 110 | | -0.669734 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.061369 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.061369 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.050216 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.050216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0024 %
Double Excitation Contribution : 7.9976 %
||T1||/||T2|| : 3.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | 0.785977 |
| 1 1 | 3 2 | 46 | | -0.302335 |
| 2 2 | 1 1 | 87 | | 0.233310 |
| 3 3 | 1 1 | 110 | | 0.233310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.112833 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.110393 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.088052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.191836
Printed all double excitations greater than 0.056560
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.1704483633 4.6381359009
2 0.4604689194 12.5299966835
3 0.4793465306 13.0436826150
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.121452988284545
@@ 1 2 -459.831432432118106
@@ 1 3 -459.812554820911885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3400 %
Double Excitation Contribution (+/-): 0.1378 % / 0.5222 %
||T1||/||T2|| : 12.2687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.945545 |
| 1 1 | 2 2 | 45 | | 0.251050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.016541 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.3481 % / 0.8390 %
||T1||/||T2|| : 9.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.659393 |
| 2 2 | 2 1 | 88 | | 0.203061 |
| 3 3 | 1 1 | 110 | | 0.659392 |
| 3 3 | 2 1 | 111 | | 0.203064 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.032004 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.032003 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6383 %
Double Excitation Contribution (+/-): 0.2621 % / 1.0996 %
||T1||/||T2|| : 8.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.668775 |
| 3 3 | 1 1 | 110 | | -0.668774 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.031927 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.031926 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.1571334599 4.2758189486
2 0.4232287289 11.5166395503
3 0.4633303314 12.6078596642
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.134767891687602
@@ 2 2 -459.868672622669919
@@ 2 3 -459.828571020141339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7398 %
Double Excitation Contribution : 10.2602 %
||T1||/||T2|| : 2.9574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.921264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.226628 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.083581 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.065609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.189462
Printed all double excitations greater than 0.064063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6803 %
Double Excitation Contribution : 6.3197 %
||T1||/||T2|| : 3.8501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.884377 |
| 1 2 | 3 1 | 49 | | -0.321059 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.120966 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.074644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193577
Printed all double excitations greater than 0.050278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7007 %
Double Excitation Contribution : 5.2993 %
||T1||/||T2|| : 4.2273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.274128 |
| 1 2 | 3 1 | 49 | | 0.915600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.072104 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.050783 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.075584 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.072897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046041
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1426430016 3.8815135226
2 0.4074968382 11.0885530275
3 0.4556954424 12.4001037672
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.149258349909758
@@ 2 2 -459.884404513394486
@@ 2 3 -459.836205909105331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6780 %
Double Excitation Contribution (+/-): 0.1581 % / 2.1639 %
||T1||/||T2|| : 6.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.955770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.100500 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.030476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2062 %
Double Excitation Contribution (+/-): 0.3349 % / 1.4589 %
||T1||/||T2|| : 7.3991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.861886 |
| 1 2 | 3 1 | 49 | | -0.410394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.038626 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.033851 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.060736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3694 %
Double Excitation Contribution (+/-): 0.3529 % / 1.2778 %
||T1||/||T2|| : 7.7669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.352895 |
| 1 2 | 3 1 | 49 | | 0.893925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031304 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.029672 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.042130 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.036587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025539
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.1571334599 4.2758189486
2 0.4232287289 11.5166395503
3 0.4633303314 12.6078596642
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.134767891687602
@@ 3 2 -459.868672622669976
@@ 3 3 -459.828571020141396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7398 %
Double Excitation Contribution : 10.2602 %
||T1||/||T2|| : 2.9574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.921264 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.226628 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.083581 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.065609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.189462
Printed all double excitations greater than 0.064063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6803 %
Double Excitation Contribution : 6.3197 %
||T1||/||T2|| : 3.8501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.884377 |
| 1 3 | 3 1 | 60 | | -0.321059 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.120966 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.074644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.193577
Printed all double excitations greater than 0.050278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7007 %
Double Excitation Contribution : 5.2993 %
||T1||/||T2|| : 4.2273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.274128 |
| 1 3 | 3 1 | 60 | | 0.915600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.072897 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.075584 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.050783 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.072104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046041
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.1426430016 3.8815135226
2 0.4074968382 11.0885530275
3 0.4556954424 12.4001037672
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.149258349909815
@@ 3 2 -459.884404513394543
@@ 3 3 -459.836205909105388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6780 %
Double Excitation Contribution (+/-): 0.1581 % / 2.1639 %
||T1||/||T2|| : 6.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.955770 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.100500 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.030476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2062 %
Double Excitation Contribution (+/-): 0.3349 % / 1.4589 %
||T1||/||T2|| : 7.3991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.861886 |
| 1 3 | 3 1 | 60 | | -0.410394 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.038626 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.033851 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.060736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3694 %
Double Excitation Contribution (+/-): 0.3529 % / 1.2778 %
||T1||/||T2|| : 7.7669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.352895 |
| 1 3 | 3 1 | 60 | | 0.893925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.036587 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.029672 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.042130 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025539
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.4922527080 13.3948775651
2 0.4941686133 13.4470119997
3 0.5451860307 14.8352665485
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.799648643576575
@@ 4 2 -459.797732738300795
@@ 4 3 -459.746715320808391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8157 %
Double Excitation Contribution : 5.1843 %
||T1||/||T2|| : 4.2766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.667803 |
| 3 2 | 1 1 | 23 | | 0.667803 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.061195 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.055465 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.061195 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.055465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.194747
Printed all double excitations greater than 0.045538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9804 %
Double Excitation Contribution : 5.0196 %
||T1||/||T2|| : 4.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.660801 |
| 3 2 | 1 1 | 23 | | 0.660801 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.061526 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.061525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1600 %
Double Excitation Contribution : 4.8400 %
||T1||/||T2|| : 4.4341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.649263 |
| 3 2 | 2 1 | 24 | | -0.649312 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.044308 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.044304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.044000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.4793483128 13.0437311092
2 0.4955675974 13.4850802946
3 0.5254303294 14.2976865678
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.812553038782312
@@ 4 2 -459.796333754164152
@@ 4 3 -459.766471022191013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6384 %
Double Excitation Contribution (+/-): 0.2620 % / 1.0995 %
||T1||/||T2|| : 8.5114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.668791 |
| 3 2 | 1 1 | 23 | | 0.668791 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.031928 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.031928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4502 %
Double Excitation Contribution (+/-): 0.2695 % / 1.2803 %
||T1||/||T2|| : 7.9703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.677066 |
| 3 2 | 1 1 | 23 | | -0.677066 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.031880 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.026814 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.031880 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.026814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7062 %
Double Excitation Contribution (+/-): 0.2062 % / 1.0876 %
||T1||/||T2|| : 8.7346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.651165 |
| 3 2 | 2 1 | 24 | | 0.651165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005202 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | -0.005763 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004973 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005202 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | 0.005763 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004973 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.004803 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005573 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009887 |
| 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | -0.006687 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.017259 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004764 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.014313 |
| 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006760 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006034 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016693 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008109 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | 0.005618 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007605 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006034 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016693 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | -0.005618 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008109 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007605 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.004803 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005573 |
| 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | 0.006687 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.017259 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.014313 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004764 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009887 |
| 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006760 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | -0.004643 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.019293 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005791 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005739 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004716 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.019293 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006390 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005791 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005739 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.005351 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.005351 |
| 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | -0.006408 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005139 |
| 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | -0.006408 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | 0.004643 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005139 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.006111 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.017244 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.021614 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.005588 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008701 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011343 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.006805 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004865 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013889 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004821 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005561 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005761 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.007730 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.006233 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.008965 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005520 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005045 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.007805 |
| 3 1 2 1 | 23 4 1 2 | 45 47 | (-) 13173 | -0.004643 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.007200 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | 0.006275 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006347 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010972 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005746 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.004620 |
| 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005697 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017644 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.008279 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005573 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.005613 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005561 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.007730 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005520 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005045 |
| 4 2 1 2 | 10 6 2 1 | 21 92 | (-) 16209 | 0.004643 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.006111 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | 0.006275 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006347 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010973 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005746 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.004620 |
| 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005697 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005761 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011343 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.006805 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.007805 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.005613 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.007200 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.017245 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.021614 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.005588 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008701 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.006233 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.008965 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017644 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.008279 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005573 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004865 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013889 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.004550
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.2919013515529514
Iter. 1: Coupled cluster CC3 energy : -460.3027194365188279
Iter. 2: Coupled cluster CC3 energy : -460.3032061595707773
Iter. 3: Coupled cluster CC3 energy : -460.3035354597454329
Iter. 4: Coupled cluster CC3 energy : -460.3035665800137508
Iter. 5: Coupled cluster CC3 energy : -460.3035611202070072
Iter. 6: Coupled cluster CC3 energy : -460.3035617722101733
Iter. 7: Coupled cluster CC3 energy : -460.3035621147757297
Iter. 8: Coupled cluster CC3 energy : -460.3035618691067725
Iter. 9: Coupled cluster CC3 energy : -460.3035618215420186
Iter. 10: Coupled cluster CC3 energy : -460.3035617985852355
Iter. 11: Coupled cluster CC3 energy : -460.3035617946927687
CC3 energy converged to within 0.10D-07 is -460.303561794693
Final 2-norm of the CC vector function: 2.77628815D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0397433343
Total RSTAR energy: -460.2919013516
Total CC3 energy: -460.3035617947
+--------------------------------------------+
! 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: 21356
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= 0.514722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3267051190 8.8900985161
2 0.4900881398 13.3359766677
3 0.5031203266 13.6906005115
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.976856675704596
@@ 1 2 -459.813473654933716
@@ 1 3 -459.800441468074041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4901 %
Double Excitation Contribution : 7.5099 %
||T1||/||T2|| : 3.5094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.159619 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.077553 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.057195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.192344
Printed all double excitations greater than 0.054808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8091 %
Double Excitation Contribution : 6.1909 %
||T1||/||T2|| : 3.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.663927 |
| 3 3 | 1 1 | 110 | | -0.663927 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.078755 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.078755 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056995 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.056995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.193710
Printed all double excitations greater than 0.049763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8913 %
Double Excitation Contribution : 37.1087 %
||T1||/||T2|| : 1.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.306033 |
| 1 1 | 1 2 | 44 | | -0.191908 |
| 1 1 | 2 2 | 45 | | 0.614818 |
| 1 1 | 3 2 | 46 | | -0.187911 |
| 2 2 | 2 1 | 88 | | 0.174649 |
| 3 3 | 2 1 | 111 | | 0.174649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.328318 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.214245 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.218655 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.218655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.158608
Printed all double excitations greater than 0.121834
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= 0.503120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326755 8.891443
2 0.490102 13.336361
3 0.503323 13.696122
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= 0.503323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326754 8.891424
2 0.490102 13.336364
3 0.503321 13.696056
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.800240981858565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4960 %
Double Excitation Contribution : 7.5040 %
||T1||/||T2|| : 3.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.159529 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.077512 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.057203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8176 %
Double Excitation Contribution : 6.1824 %
||T1||/||T2|| : 3.8955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.663955 |
| 3 3 | 1 1 | 110 | | -0.663955 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.078668 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.078668 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056942 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.056942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.193719
Printed all double excitations greater than 0.049729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3568 %
Double Excitation Contribution : 36.6432 %
||T1||/||T2|| : 1.3149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.303554 |
| 1 1 | 1 2 | 44 | | -0.191829 |
| 1 1 | 2 2 | 45 | | 0.618953 |
| 1 1 | 3 2 | 46 | | -0.189186 |
| 2 2 | 2 1 | 88 | | 0.175469 |
| 3 3 | 2 1 | 111 | | 0.175469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.326532 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.213816 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.216198 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.216198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.159194
Printed all double excitations greater than 0.121067
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= 0.490102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326810 8.892947
2 0.490116 13.336740
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.813445609475195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5016 %
Double Excitation Contribution : 7.4984 %
||T1||/||T2|| : 3.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.159456 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.077490 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.057199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8435 %
Double Excitation Contribution : 6.1565 %
||T1||/||T2|| : 3.9042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.664067 |
| 3 3 | 1 1 | 110 | | -0.664067 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.078525 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.078525 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056882 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.056882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049625
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327462 8.910687
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327460 8.910633
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.976102058238268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5962 %
Double Excitation Contribution : 7.4038 %
||T1||/||T2|| : 3.5365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.922694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.157818 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.076709 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.192454
Printed all double excitations greater than 0.054420
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.479347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1722683168 4.6876593563
2 0.4595849994 12.5059439956
3 0.4778574162 13.0031617501
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.131293477868951
@@ 1 2 -459.843976795300534
@@ 1 3 -459.825704378482612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2381 %
Double Excitation Contribution (+/-): 0.1619 % / 0.6000 %
||T1||/||T2|| : 11.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.945611 |
| 1 1 | 2 2 | 45 | | 0.249996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018741 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.019036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4258 %
Double Excitation Contribution (+/-): 0.4780 % / 1.0962 %
||T1||/||T2|| : 7.9073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.657695 |
| 2 2 | 2 1 | 88 | | 0.205014 |
| 3 3 | 1 1 | 110 | | 0.657695 |
| 3 3 | 2 1 | 111 | | 0.205014 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040086 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.040086 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1835 %
Double Excitation Contribution (+/-): 0.3611 % / 1.4554 %
||T1||/||T2|| : 7.3520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.667196 |
| 3 3 | 1 1 | 110 | | -0.667196 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040633 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.040633 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.041978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026955
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= 0.477857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172268 4.687658
2 0.459582 12.505861
3 0.477854 13.003071
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.825707702664431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2381 %
Double Excitation Contribution (+/-): 0.1619 % / 0.6000 %
||T1||/||T2|| : 11.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.945611 |
| 1 1 | 2 2 | 45 | | 0.249996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018741 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.019036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4258 %
Double Excitation Contribution (+/-): 0.4780 % / 1.0962 %
||T1||/||T2|| : 7.9073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.657695 |
| 2 2 | 2 1 | 88 | | 0.205014 |
| 3 3 | 1 1 | 110 | | 0.657695 |
| 3 3 | 2 1 | 111 | | 0.205014 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040086 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.040086 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1835 %
Double Excitation Contribution (+/-): 0.3611 % / 1.4554 %
||T1||/||T2|| : 7.3520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.667196 |
| 3 3 | 1 1 | 110 | | -0.667196 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040633 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.040633 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.041978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026955
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= 0.459582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172282 4.688026
2 0.459588 12.506018
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.843974093973543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2388 %
Double Excitation Contribution (+/-): 0.1617 % / 0.5995 %
||T1||/||T2|| : 11.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.945615 |
| 1 1 | 2 2 | 45 | | 0.250005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018724 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.019023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4293 %
Double Excitation Contribution (+/-): 0.4767 % / 1.0941 %
||T1||/||T2|| : 7.9162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.657697 |
| 2 2 | 2 1 | 88 | | 0.205056 |
| 3 3 | 1 1 | 110 | | 0.657697 |
| 3 3 | 2 1 | 111 | | 0.205056 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040020 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.040020 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025066
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172481 4.693447
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172481 4.693447
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 -460.131080798278219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2495 %
Double Excitation Contribution (+/-): 0.1589 % / 0.5916 %
||T1||/||T2|| : 11.4997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.945617 |
| 1 1 | 2 2 | 45 | | 0.250114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018448 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.018836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017326
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.463330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489373101 4.0527903675
2 0.4195812217 11.4173858302
3 0.4601469393 12.5212351582
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.154624484623355
@@ 2 2 -459.883980573021290
@@ 2 3 -459.843414855397839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5129 %
Double Excitation Contribution : 13.4871 %
||T1||/||T2|| : 2.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.903189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.272436 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094993 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.186025
Printed all double excitations greater than 0.073450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3087 %
Double Excitation Contribution : 8.6913 %
||T1||/||T2|| : 3.2413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.877768 |
| 1 2 | 3 1 | 49 | | -0.294414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.066619 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.159566 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9015 %
Double Excitation Contribution : 7.0985 %
||T1||/||T2|| : 3.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.247279 |
| 1 2 | 3 1 | 49 | | 0.916440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084530 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062384 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.096116 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.095271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053286
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= 0.460147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148951 4.053171
2 0.419581 11.417384
3 0.460151 12.521342
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.843410935026952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5132 %
Double Excitation Contribution : 13.4868 %
||T1||/||T2|| : 2.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.903196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.272428 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094992 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.186025
Printed all double excitations greater than 0.073449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3096 %
Double Excitation Contribution : 8.6904 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.877766 |
| 1 2 | 3 1 | 49 | | -0.294451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.066643 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.159541 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9050 %
Double Excitation Contribution : 7.0950 %
||T1||/||T2|| : 3.6186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.247289 |
| 1 2 | 3 1 | 49 | | 0.916458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084508 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062364 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.096077 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.095236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192775
Printed all double excitations greater than 0.053273
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= 0.419581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149142 4.058356
2 0.419641 11.419000
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.883921246225725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5870 %
Double Excitation Contribution : 13.4130 %
||T1||/||T2|| : 2.5408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.903623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.271414 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094782 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.186104
Printed all double excitations greater than 0.073247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3699 %
Double Excitation Contribution : 8.6301 %
||T1||/||T2|| : 3.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.878097 |
| 1 2 | 3 1 | 49 | | -0.294643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.066345 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.158535 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058754
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150291 4.089638
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150287 4.089528
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.153274391479499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9759 %
Double Excitation Contribution : 13.0241 %
||T1||/||T2|| : 2.5842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.905868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.266022 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.093675 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.186522
Printed all double excitations greater than 0.072178
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.455695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1368281453 3.7232832316
2 0.4043868759 11.0039266489
3 0.4528011243 12.3213453642
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.166733649424486
@@ 2 2 -459.899174918819540
@@ 2 3 -459.850760670385796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9127 %
Double Excitation Contribution (+/-): 0.1957 % / 2.8916 %
||T1||/||T2|| : 5.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.950969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.122673 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.047774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1068 %
Double Excitation Contribution (+/-): 0.5411 % / 2.3520 %
||T1||/||T2|| : 5.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.860020 |
| 1 2 | 3 1 | 49 | | -0.395797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.067804 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.049775 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.082372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.034019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5934 %
Double Excitation Contribution (+/-): 0.5410 % / 1.8656 %
||T1||/||T2|| : 6.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.348445 |
| 1 2 | 3 1 | 49 | | 0.894208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.042376 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036998 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.040457 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052028 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.046367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031026
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= 0.452801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136829 3.723299
2 0.404380 11.003744
3 0.452805 12.321459
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.850756484083149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9128 %
Double Excitation Contribution (+/-): 0.1957 % / 2.8916 %
||T1||/||T2|| : 5.6028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.950972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.122670 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.047774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1069 %
Double Excitation Contribution (+/-): 0.5411 % / 2.3520 %
||T1||/||T2|| : 5.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.860039 |
| 1 2 | 3 1 | 49 | | -0.395764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.067809 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.049771 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.082369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.034018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5948 %
Double Excitation Contribution (+/-): 0.5406 % / 1.8646 %
||T1||/||T2|| : 6.3700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.348452 |
| 1 2 | 3 1 | 49 | | 0.894216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.042353 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036987 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.040432 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052005 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.046348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031017
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= 0.404380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137010 3.728238
2 0.404459 11.005891
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.899102733984364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9349 %
Double Excitation Contribution (+/-): 0.1945 % / 2.8706 %
||T1||/||T2|| : 5.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.951127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.122050 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.047645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1481 %
Double Excitation Contribution (+/-): 0.5330 % / 2.3189 %
||T1||/||T2|| : 5.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.860339 |
| 1 2 | 3 1 | 49 | | -0.395828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.066783 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.049183 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.081698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033775
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137882 3.751953
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137881 3.751945
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.165680361240504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0310 %
Double Excitation Contribution (+/-): 0.1896 % / 2.7794 %
||T1||/||T2|| : 5.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.951788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.119348 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.047039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034461
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.463330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489373101 4.0527903675
2 0.4195812217 11.4173858302
3 0.4601469393 12.5212351582
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.154624484623355
@@ 3 2 -459.883980573021290
@@ 3 3 -459.843414855397782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5129 %
Double Excitation Contribution : 13.4871 %
||T1||/||T2|| : 2.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.903189 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.272436 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094993 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.186025
Printed all double excitations greater than 0.073450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3087 %
Double Excitation Contribution : 8.6913 %
||T1||/||T2|| : 3.2413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.877768 |
| 1 3 | 3 1 | 60 | | -0.294414 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.066619 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.159566 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9015 %
Double Excitation Contribution : 7.0985 %
||T1||/||T2|| : 3.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.247279 |
| 1 3 | 3 1 | 60 | | 0.916440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.095271 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.096116 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062384 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053286
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= 0.460147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148951 4.053171
2 0.419581 11.417384
3 0.460151 12.521342
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.843410935026895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5132 %
Double Excitation Contribution : 13.4868 %
||T1||/||T2|| : 2.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.903196 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.272428 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094992 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.186025
Printed all double excitations greater than 0.073449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3096 %
Double Excitation Contribution : 8.6904 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.877766 |
| 1 3 | 3 1 | 60 | | -0.294451 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.066643 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.159541 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9050 %
Double Excitation Contribution : 7.0950 %
||T1||/||T2|| : 3.6186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.247289 |
| 1 3 | 3 1 | 60 | | 0.916458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.095236 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.096077 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062364 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192775
Printed all double excitations greater than 0.053273
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= 0.419581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149142 4.058356
2 0.419641 11.419000
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.883921246225668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5870 %
Double Excitation Contribution : 13.4130 %
||T1||/||T2|| : 2.5408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.903623 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.271414 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094782 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.186104
Printed all double excitations greater than 0.073247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3699 %
Double Excitation Contribution : 8.6301 %
||T1||/||T2|| : 3.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.878097 |
| 1 3 | 3 1 | 60 | | -0.294643 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.066345 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.158535 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058754
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150291 4.089638
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150287 4.089528
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.153274391479499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9759 %
Double Excitation Contribution : 13.0241 %
||T1||/||T2|| : 2.5842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.905868 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.266022 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.093675 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.186522
Printed all double excitations greater than 0.072178
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.455695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1368281453 3.7232832316
2 0.4043868759 11.0039266489
3 0.4528011243 12.3213453642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.166733649424486
@@ 3 2 -459.899174918819540
@@ 3 3 -459.850760670385739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9127 %
Double Excitation Contribution (+/-): 0.1957 % / 2.8916 %
||T1||/||T2|| : 5.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.950969 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.122673 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.047774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1068 %
Double Excitation Contribution (+/-): 0.5411 % / 2.3520 %
||T1||/||T2|| : 5.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.860020 |
| 1 3 | 3 1 | 60 | | -0.395797 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.067804 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.049775 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.082372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.034019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5934 %
Double Excitation Contribution (+/-): 0.5410 % / 1.8656 %
||T1||/||T2|| : 6.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.348445 |
| 1 3 | 3 1 | 60 | | 0.894208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.046367 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.042376 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.040457 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052028 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031026
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= 0.452801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136829 3.723299
2 0.404380 11.003744
3 0.452805 12.321459
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.850756484083092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9128 %
Double Excitation Contribution (+/-): 0.1957 % / 2.8916 %
||T1||/||T2|| : 5.6028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.950972 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.122670 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.047774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1069 %
Double Excitation Contribution (+/-): 0.5411 % / 2.3520 %
||T1||/||T2|| : 5.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.860039 |
| 1 3 | 3 1 | 60 | | -0.395764 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.067809 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.049771 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.082369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.034018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5948 %
Double Excitation Contribution (+/-): 0.5406 % / 1.8646 %
||T1||/||T2|| : 6.3700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.348452 |
| 1 3 | 3 1 | 60 | | 0.894216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.046348 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.042353 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.040432 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052005 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031017
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= 0.404380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137010 3.728238
2 0.404459 11.005891
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.899102733984364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9349 %
Double Excitation Contribution (+/-): 0.1945 % / 2.8706 %
||T1||/||T2|| : 5.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.951127 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.122050 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.047645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1481 %
Double Excitation Contribution (+/-): 0.5330 % / 2.3189 %
||T1||/||T2|| : 5.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.860339 |
| 1 3 | 3 1 | 60 | | -0.395828 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.066783 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.049183 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.081698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033775
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137882 3.751953
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137881 3.751945
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.165680361240447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0310 %
Double Excitation Contribution (+/-): 0.1896 % / 2.7794 %
||T1||/||T2|| : 5.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.951788 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.119348 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.047039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034461
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.545186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4900528672 13.3350168524
2 0.4920012568 13.3880352316
3 0.5177665835 14.0891454350
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.813508927499413
@@ 4 2 -459.811560537853097
@@ 4 3 -459.785795211181437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9439 %
Double Excitation Contribution : 7.0561 %
||T1||/||T2|| : 3.6293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.660897 |
| 3 2 | 1 1 | 23 | | 0.660897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078711 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061241 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.078711 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.192815
Printed all double excitations greater than 0.053127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3798 %
Double Excitation Contribution : 6.6202 %
||T1||/||T2|| : 3.7557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.653845 |
| 3 2 | 1 1 | 23 | | 0.653845 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.079361 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.079361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0924 %
Double Excitation Contribution : 94.9076 %
||T1||/||T2|| : 0.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.156430 |
| 3 2 | 2 1 | 24 | | 0.156430 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.897207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.045133
Printed all double excitations greater than 0.194841
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= 0.517767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490085 13.335885
2 0.492023 13.388621
3 0.519298 14.130807
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= 0.519298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490085 13.335885
2 0.492023 13.388635
3 0.519214 14.128535
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.784347666132589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0027 %
Double Excitation Contribution : 6.9973 %
||T1||/||T2|| : 3.6457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.661077 |
| 3 2 | 1 1 | 23 | | 0.661077 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078448 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061133 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.078448 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.192876
Printed all double excitations greater than 0.052905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4054 %
Double Excitation Contribution : 6.5946 %
||T1||/||T2|| : 3.7635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.653940 |
| 3 2 | 1 1 | 23 | | 0.653940 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.079064 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.079064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.193293
Printed all double excitations greater than 0.051360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6107 %
Double Excitation Contribution : 94.3893 %
||T1||/||T2|| : 0.2438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.164222 |
| 3 2 | 2 1 | 24 | | 0.164223 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.894023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.047374
Printed all double excitations greater than 0.194308
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= 0.492023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490114 13.336678
2 0.492046 13.389240
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.811516264883039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0557 %
Double Excitation Contribution : 6.9443 %
||T1||/||T2|| : 3.6606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.661276 |
| 3 2 | 1 1 | 23 | | 0.661276 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078212 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061039 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.078212 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4281 %
Double Excitation Contribution : 6.5719 %
||T1||/||T2|| : 3.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.654028 |
| 3 2 | 1 1 | 23 | | 0.654028 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078806 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.078806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.193316
Printed all double excitations greater than 0.051271
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490114 13.336680
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.813447821141835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0557 %
Double Excitation Contribution : 6.9443 %
||T1||/||T2|| : 3.6606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.661276 |
| 3 2 | 1 1 | 23 | | 0.661276 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078212 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061039 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.078212 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052704
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.525430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4690673174 12.7639709944
2 0.4778293394 13.0023977404
3 0.4939431524 13.4408768983
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.834494477282760
@@ 4 2 -459.825732455322395
@@ 4 3 -459.809618642276178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1874 %
Double Excitation Contribution (+/-): 0.2748 % / 95.5378 %
||T1||/||T2|| : 0.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.123018 |
| 2 3 | 2 1 | 47 | | 0.067902 |
| 3 2 | 1 1 | 23 | | 0.123018 |
| 3 2 | 2 1 | 24 | | -0.067902 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.903290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.040926
Printed all double excitations greater than 0.195768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1708 %
Double Excitation Contribution (+/-): 0.3646 % / 1.4646 %
||T1||/||T2|| : 7.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.667098 |
| 3 2 | 1 1 | 23 | | 0.667098 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.040849 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.040849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8049 %
Double Excitation Contribution (+/-): 0.3901 % / 1.8050 %
||T1||/||T2|| : 6.6751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.672026 |
| 3 2 | 1 1 | 23 | | -0.672026 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.031406 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.041890 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.029925 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.041890 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.029925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029632
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= 0.493943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470918 12.814321
2 0.477847 13.002873
3 0.493983 13.441964
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.809578687143471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7384 %
Double Excitation Contribution (+/-): 0.2761 % / 94.9855 %
||T1||/||T2|| : 0.2230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.133723 |
| 2 3 | 2 1 | 47 | | 0.067608 |
| 3 2 | 1 1 | 23 | | 0.133723 |
| 3 2 | 2 1 | 24 | | -0.067608 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.900013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.043536
Printed all double excitations greater than 0.195204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1793 %
Double Excitation Contribution (+/-): 0.3623 % / 1.4585 %
||T1||/||T2|| : 7.3432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.667125 |
| 3 2 | 1 1 | 23 | | 0.667125 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.040705 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.040705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7992 %
Double Excitation Contribution (+/-): 0.3877 % / 1.8132 %
||T1||/||T2|| : 6.6661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.671924 |
| 3 2 | 1 1 | 23 | | -0.671924 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.033541 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.041744 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.029841 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.041744 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.029841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029670
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= 0.477847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471836 12.839318
2 0.477853 13.003032
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.825709136602143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0586 %
Double Excitation Contribution (+/-): 0.2765 % / 94.6649 %
||T1||/||T2|| : 0.2308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.139557 |
| 2 3 | 2 1 | 47 | | 0.067468 |
| 3 2 | 1 1 | 23 | | 0.139557 |
| 3 2 | 2 1 | 24 | | -0.067468 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.898144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.044983
Printed all double excitations greater than 0.194876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1827 %
Double Excitation Contribution (+/-): 0.3614 % / 1.4560 %
||T1||/||T2|| : 7.3502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.667135 |
| 3 2 | 1 1 | 23 | | 0.667135 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.040649 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.040649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.198174
Printed all double excitations greater than 0.026962
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472175 12.848536
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472157 12.848047
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.831404751846947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1826 %
Double Excitation Contribution (+/-): 0.2767 % / 94.5407 %
||T1||/||T2|| : 0.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.141702 |
| 2 3 | 2 1 | 47 | | 0.067511 |
| 3 2 | 1 1 | 23 | | 0.141702 |
| 3 2 | 2 1 | 24 | | -0.067511 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.897444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.045530
Printed all double excitations greater than 0.194748
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0397433343
Total MP2 energy: -460.2708765619
Total CC2 energy: -460.2721896686
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3348594 | 9.11199 | 73493.143 | 96.80 |
| ^1A1 | 2 | 0.4946534 | 13.46020 | 108563.870 | 96.60 |
| ^1A1 | 3 | 0.5185711 | 14.11104 | 113813.210 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1703311 | 4.63495 | 37383.355 | 99.52 |
| ^3A1 | 2 | 0.4619302 | 12.56976 | 101381.953 | 99.01 |
| ^3A1 | 3 | 0.4810597 | 13.09030 | 105580.407 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1649415 | 4.48829 | 36200.472 | 94.80 |
| ^1B1 | 2 | 0.4235394 | 11.52509 | 92956.157 | 95.18 |
| ^1B1 | 3 | 0.4615342 | 12.55898 | 101295.044 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1471233 | 4.00343 | 32289.833 | 98.74 |
| ^3B1 | 2 | 0.4088348 | 11.12496 | 89728.859 | 98.62 |
| ^3B1 | 3 | 0.4530419 | 12.32790 | 99431.203 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1649415 | 4.48829 | 36200.472 | 94.80 |
| ^1B2 | 2 | 0.4235394 | 11.52509 | 92956.157 | 95.18 |
| ^1B2 | 3 | 0.4615342 | 12.55898 | 101295.044 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1471233 | 4.00343 | 32289.833 | 98.74 |
| ^3B2 | 2 | 0.4088348 | 11.12496 | 89728.859 | 98.62 |
| ^3B2 | 3 | 0.4530419 | 12.32790 | 99431.203 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4946535 | 13.46021 | 108563.891 | 96.11 |
| ^1A2 | 2 | 0.4967742 | 13.51791 | 109029.326 | 96.24 |
| ^1A2 | 3 | 0.5491686 | 14.94364 | 120528.575 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4810590 | 13.09028 | 105580.247 | 98.85 |
| ^3A2 | 2 | 0.4983187 | 13.55994 | 109368.319 | 98.69 |
| ^3A2 | 3 | 0.5284554 | 14.38000 | 115982.549 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9373302655
2 ^1A1 -459.7775362770
3 ^1A1 -459.7536185224
1 ^3A1 -460.1018585678
2 ^3A1 -459.8102594977
3 ^3A1 -459.7911299331
1 ^1B1 -460.1072481796
2 ^1B1 -459.8486502513
3 ^1B1 -459.8106554838
1 ^3B1 -460.1250663621
2 ^3B1 -459.8633549024
3 ^3B1 -459.8191477700
1 ^1B2 -460.1072481796
2 ^1B2 -459.8486502513
3 ^1B2 -459.8106554838
1 ^3B2 -460.1250663621
2 ^3B2 -459.8633549024
3 ^3B2 -459.8191477700
1 ^1A2 -459.7775361822
2 ^1A2 -459.7754155033
3 ^1A2 -459.7230210690
1 ^3A2 -459.7911306614
2 ^3A2 -459.7738709352
3 ^3A2 -459.7437342861
Total SCF energy: -460.0397433343
Total RSTAR energy: -460.2721896686
Total CCSD energy: -460.2919013516
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3324404 | 9.04616 | 72962.224 | 93.88 |
| ^1A1 | 2 | 0.4922542 | 13.39492 | 108037.319 | 95.37 |
| ^1A1 | 3 | 0.5147224 | 14.00631 | 112968.499 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1704484 | 4.63814 | 37409.091 | 99.34 |
| ^3A1 | 2 | 0.4604689 | 12.53000 | 101061.245 | 98.81 |
| ^3A1 | 3 | 0.4793465 | 13.04368 | 105204.402 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1571335 | 4.27582 | 34486.808 | 89.74 |
| ^1B1 | 2 | 0.4232287 | 11.51664 | 92887.968 | 93.68 |
| ^1B1 | 3 | 0.4633303 | 12.60786 | 101689.253 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1426430 | 3.88151 | 31306.520 | 97.68 |
| ^3B1 | 2 | 0.4074968 | 11.08855 | 89435.218 | 98.21 |
| ^3B1 | 3 | 0.4556954 | 12.40010 | 100013.588 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1571335 | 4.27582 | 34486.808 | 89.74 |
| ^1B2 | 2 | 0.4232287 | 11.51664 | 92887.968 | 93.68 |
| ^1B2 | 3 | 0.4633303 | 12.60786 | 101689.253 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1426430 | 3.88151 | 31306.520 | 97.68 |
| ^3B2 | 2 | 0.4074968 | 11.08855 | 89435.218 | 98.21 |
| ^3B2 | 3 | 0.4556954 | 12.40010 | 100013.588 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4922527 | 13.39488 | 108036.981 | 94.82 |
| ^1A2 | 2 | 0.4941686 | 13.44701 | 108457.473 | 94.98 |
| ^1A2 | 3 | 0.5451860 | 14.83527 | 119654.502 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4793483 | 13.04373 | 105204.793 | 98.64 |
| ^3A2 | 2 | 0.4955676 | 13.48508 | 108764.515 | 98.45 |
| ^3A2 | 3 | 0.5254303 | 14.29769 | 115318.627 | 98.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9594609937
2 ^1A1 -459.7996471017
3 ^1A1 -459.7771789926
1 ^3A1 -460.1214529883
2 ^3A1 -459.8314324321
3 ^3A1 -459.8125548209
1 ^1B1 -460.1347678917
2 ^1B1 -459.8686726227
3 ^1B1 -459.8285710201
1 ^3B1 -460.1492583499
2 ^3B1 -459.8844045134
3 ^3B1 -459.8362059091
1 ^1B2 -460.1347678917
2 ^1B2 -459.8686726227
3 ^1B2 -459.8285710201
1 ^3B2 -460.1492583499
2 ^3B2 -459.8844045134
3 ^3B2 -459.8362059091
1 ^1A2 -459.7996486436
2 ^1A2 -459.7977327383
3 ^1A2 -459.7467153208
1 ^3A2 -459.8125530388
2 ^3A2 -459.7963337542
3 ^3A2 -459.7664710222
Total SCF energy: -460.0397433343
Total RSTAR energy: -460.2919013516
Total CC3 energy: -460.3035617947
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3274597 | 8.91063 | 71869.104 | 92.60 |
| ^1A1 | 2 | 0.4901162 | 13.33674 | 107568.068 | 93.84 |
| ^1A1 | 3 | 0.5033208 | 13.69606 | 110466.149 | 63.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1724810 | 4.69345 | 37855.203 | 99.25 |
| ^3A1 | 2 | 0.4595877 | 12.50602 | 100867.840 | 98.43 |
| ^3A1 | 3 | 0.4778541 | 13.00307 | 104876.850 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1502874 | 4.08953 | 32984.272 | 86.98 |
| ^1B1 | 2 | 0.4196405 | 11.41900 | 92100.454 | 91.37 |
| ^1B1 | 3 | 0.4601509 | 12.52134 | 100991.439 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1378814 | 3.75194 | 30261.477 | 97.03 |
| ^3B1 | 2 | 0.4044591 | 11.00589 | 88768.502 | 97.15 |
| ^3B1 | 3 | 0.4528053 | 12.32146 | 99379.278 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1502874 | 4.08953 | 32984.272 | 86.98 |
| ^1B2 | 2 | 0.4196405 | 11.41900 | 92100.454 | 91.37 |
| ^1B2 | 3 | 0.4601509 | 12.52134 | 100991.439 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1378814 | 3.75194 | 30261.477 | 97.03 |
| ^3B2 | 2 | 0.4044591 | 11.00589 | 88768.502 | 97.15 |
| ^3B2 | 3 | 0.4528053 | 12.32146 | 99379.278 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4901140 | 13.33668 | 107567.583 | 93.06 |
| ^1A2 | 2 | 0.4920455 | 13.38924 | 107991.510 | 93.43 |
| ^1A2 | 3 | 0.5192141 | 14.12854 | 113954.328 | 5.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4721570 | 12.84805 | 103626.492 | 5.18 |
| ^3A2 | 2 | 0.4778527 | 13.00303 | 104876.535 | 98.18 |
| ^3A2 | 3 | 0.4939831 | 13.44196 | 108416.759 | 97.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9761020582
2 ^1A1 -459.8134456095
3 ^1A1 -459.8002409819
1 ^3A1 -460.1310807983
2 ^3A1 -459.8439740940
3 ^3A1 -459.8257077027
1 ^1B1 -460.1532743915
2 ^1B1 -459.8839212462
3 ^1B1 -459.8434109350
1 ^3B1 -460.1656803612
2 ^3B1 -459.8991027340
3 ^3B1 -459.8507564841
1 ^1B2 -460.1532743915
2 ^1B2 -459.8839212462
3 ^1B2 -459.8434109350
1 ^3B2 -460.1656803612
2 ^3B2 -459.8991027340
3 ^3B2 -459.8507564841
1 ^1A2 -459.8134478211
2 ^1A2 -459.8115162649
3 ^1A2 -459.7843476661
1 ^3A2 -459.8314047518
2 ^3A2 -459.8257091366
3 ^3A2 -459.8095786871
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12526.221 3644.689
Date and time (Linux) : Wed Jan 22 20:00:45 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 28 minutes 50 seconds
Total wall time used in DALTON: 1 hour 0 minutes 46 seconds
Date and time (Linux) : Wed Jan 22 20:00:45 2020
Host name : nazare065.cluster
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