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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 07:27:56 2020
Host name : nazare034.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 3.400
*******************************************************************
*********** 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 0.09524518 Isotope 1
1 : 0.00000000 0.00000000 -3.30475482 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 -3.3047548248
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.171068 0.000000 1.000000 0.000000
IC 3.171068 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 159371.86 MHz ( 5.316073 cm-1)
@ Nuclear repulsion energy : 5.000000000000 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 -1.68558685 -4.28433414 -14.29100042
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120117 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.88 seconds
Total CPU time used in HERMIT: 2.19 seconds
Total wall time used in HERMIT: 0.56 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
-104.884254 -10.683553 -8.072298 -2.401727 -0.655910
-0.340408 -0.222224 -0.194063 -0.021712
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:27:56 2020
Host name : nazare034.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 0.80 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -459.964363645 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004276
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.024453932 2.65D-01 -6.01D-02 5 2 2 0
Virial theorem: -V/T = 1.999675
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.028534794 8.31D-02 -4.08D-03 5 2 2 0
Virial theorem: -V/T = 2.001187
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.029006434 1.96D-02 -4.72D-04 5 2 2 0
Virial theorem: -V/T = 2.000732
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.029081484 6.13D-03 -7.51D-05 5 2 2 0
Virial theorem: -V/T = 2.000765
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.029090075 1.64D-03 -8.59D-06 5 2 2 0
Virial theorem: -V/T = 2.000775
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.029090528 2.47D-04 -4.53D-07 5 2 2 0
Virial theorem: -V/T = 2.000777
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.029090536 5.83D-05 -8.16D-09 5 2 2 0
Virial theorem: -V/T = 2.000776
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.029090537 1.20D-05 -4.37D-10 5 2 2 0
Virial theorem: -V/T = 2.000776
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 10 -460.029090537 1.47D-06 -1.90D-11 5 2 2 0
Virial theorem: -V/T = 2.000776
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 11 -460.029090537 3.67D-07 -4.55D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.029090536952 3.67D-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 -104.86085439 -10.58037757 -8.04687250 -1.06154940 -0.52069895
0.00010937 0.23334835 0.25171966 0.35453455 0.52661231
0.60700052 0.92656977 0.93613639 1.13316482 1.37075514
1.45242633 1.47954488 1.52153147 1.92611176 2.10949279
2.23573946 2.31911345 2.45011887 3.07082263 3.17881014
2 B1 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125
1.13971878 1.45549783 1.56817004 1.61270566 1.88159522
2.31328277 2.54547725 3.93175860 3.96107466 4.04716857
4.30345116 4.48981164 4.51017306 5.98542818 6.21736857
6.45213382 8.40666768
3 B2 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125
1.13971878 1.45549783 1.56817004 1.61270566 1.88159522
2.31328277 2.54547725 3.93175860 3.96107466 4.04716857
4.30345116 4.48981164 4.51017306 5.98542818 6.21736857
6.45213382 8.40666768
4 A2 0.52661231 1.47954488 1.52153147 2.10949279 3.92736304
3.94950275 4.01950677 4.29905306 6.07046365 8.07632940
8.71624241
E(LUMO) : 0.00010937 au (symmetry 1)
- E(HOMO) : -0.46601022 au (symmetry 3)
------------------------------------------
gap : 0.46611959 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.420 0.374
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.029090536952
@ Nuclear repulsion: 5.000000000000
@ Electronic energy: -465.029090536952
@ Final gradient norm: 0.000000366947
Date and time (Linux) : Thu Jan 23 07:27:57 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0003 -0.0002 0.1373 0.5777 0.6842 0.1002
2 H :s 0.0000 0.0000 -0.0000 -0.0046 -0.0198 0.0082 -0.2288
3 H :s -0.0000 0.0002 -0.0001 -0.0293 -0.0293 -0.2887 2.1609
4 H :s -0.0000 0.0002 -0.0000 -0.0307 -0.0504 0.8597 -1.7878
5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0121 -0.0602
6 H :pz 0.0000 -0.0001 -0.0002 0.0148 0.0048 -0.0619 0.2191
7 H :pz -0.0000 0.0001 -0.0001 0.0079 0.0295 0.0037 -0.1194
8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107
9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107
10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0007 0.0023 -0.0102
11 H :dxx 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301
12 H :dyy 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301
13 H :dzz -0.0000 0.0000 -0.0000 0.0028 0.0032 0.0219 -0.1284
14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245
15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0056 -0.0222
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 -0.0006 -0.0064 -0.0068 -0.1000
19 Cl :s 0.0065 -0.0087 -0.0075 0.9751 -0.1701 -0.2074 -0.1784
20 Cl :s 0.0011 0.0093 -0.0009 0.0156 0.0068 0.0518 1.8904
21 Cl :s -0.0034 -0.0167 0.0011 -0.0325 0.0029 0.2176 -1.5069
22 Cl :s -0.0015 0.0008 0.0020 -0.0019 -0.0849 -0.8821 -3.3616
23 Cl :pz -0.0021 -0.0044 0.9877 -0.0008 0.0093 -0.0867 0.0591
24 Cl :pz -0.0068 -0.0249 -0.0391 -0.0124 -0.7018 0.2729 0.4311
25 Cl :pz 0.0039 0.0159 0.0255 0.0130 0.0101 0.3998 -0.2687
26 Cl :pz 0.0041 0.0157 0.0255 -0.0176 -0.0425 -0.6553 0.4880
27 Cl :pz 0.0015 0.0057 0.0082 0.0030 0.0158 0.5686 -0.3079
28 Cl :dxx -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427
29 Cl :dyy -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427
30 Cl :dzz -0.0006 -0.0002 -0.0010 0.0016 0.0151 0.0170 0.0808
31 Cl :dxx -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517
32 Cl :dyy -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517
33 Cl :dzz -0.0000 0.0050 0.0055 -0.0004 -0.0109 -0.0106 0.2473
34 Cl :dxx -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633
35 Cl :dyy -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633
36 Cl :dzz -0.0001 0.0009 0.0002 0.0035 0.0284 0.0881 0.7952
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622
42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0006 0.0889 -0.0586
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145
44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0024 -0.0030 0.0291
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0007 0.0030 0.0044 0.0160
Orbital 8 9 10 11 12 13 14
1 H :s 0.0360 0.1887 0.0000 -0.1527 0.9480 -0.0772 -2.4111
2 H :s 0.1362 0.0455 -0.0000 -0.1636 -0.0153 0.0038 -1.4653
3 H :s -1.1726 -0.1177 -0.0000 1.4409 0.0903 0.1020 6.9149
4 H :s 1.2488 -1.9558 -0.0000 -0.6345 1.4000 -0.9993 -0.0825
5 H :pz -0.0032 -0.1546 0.0000 -0.4448 0.7301 -0.2193 0.2532
6 H :pz 0.0000 0.5671 -0.0000 1.6011 -2.7216 0.8142 -0.9812
7 H :pz -0.1154 -0.5202 0.0000 -0.9619 2.6154 -0.6639 1.1665
8 H :dxx 0.0041 -0.0011 0.0013 -0.0051 0.0120 0.0002 -0.0264
9 H :dyy 0.0041 -0.0011 -0.0013 -0.0051 0.0120 0.0002 -0.0264
10 H :dzz 0.0064 -0.0004 0.0000 -0.0081 0.0011 -0.0014 -0.0343
11 H :dxx 0.0718 0.0126 -0.0079 -0.0876 0.0445 -0.0060 -0.5573
12 H :dyy 0.0718 0.0126 0.0079 -0.0876 0.0445 -0.0060 -0.5573
13 H :dzz 0.0535 -0.0401 -0.0000 -0.0424 0.1446 -0.0113 -0.4757
14 H :fxxz -0.0011 -0.0571 0.0002 -0.1638 0.2670 -0.0764 0.0859
15 H :fyyz -0.0011 -0.0571 -0.0002 -0.1638 0.2670 -0.0764 0.0859
16 H :fzzz -0.0005 -0.0605 0.0000 -0.1631 0.2751 -0.0838 0.0983
17 Cl :s -0.0114 0.0059 0.0000 -0.0022 0.0066 0.0311 -0.0022
18 Cl :s -0.1920 0.1019 0.0000 -0.0375 0.1215 0.5963 -0.0425
19 Cl :s -0.2322 0.1258 0.0000 -0.0591 0.4371 2.2710 -0.1466
20 Cl :s 3.8916 -2.3225 -0.0000 0.8141 -2.0149 -11.9730 1.0593
21 Cl :s -1.7735 -0.0079 0.0000 -0.7613 4.4061 12.7427 -1.1046
22 Cl :s -10.3581 8.7674 0.0000 -1.0930 -2.6411 17.4014 -2.0367
23 Cl :pz 0.3786 1.0309 -0.0000 -0.5184 -0.3781 -0.2342 -0.9691
24 Cl :pz 1.4636 4.0066 -0.0000 -1.9103 -0.8830 -0.7524 -3.0331
25 Cl :pz -1.8401 -4.5314 0.0000 2.3050 2.8649 1.3074 5.3837
26 Cl :pz 3.2401 7.3161 0.0000 -3.8055 -6.0714 -2.4709 -9.6690
27 Cl :pz -0.9856 -3.8970 0.0000 1.1650 2.2137 -0.3362 2.2245
28 Cl :dxx 0.1146 -0.0471 -0.0685 0.0706 -0.0315 -0.3213 0.0459
29 Cl :dyy 0.1146 -0.0471 0.0685 0.0706 -0.0315 -0.3213 0.0459
30 Cl :dzz 0.1029 -0.0908 0.0000 -0.0766 -0.1052 -0.2571 -0.0205
31 Cl :dxx 0.5179 -0.3314 -0.0532 0.0928 -0.2551 -1.6121 0.0973
32 Cl :dyy 0.5179 -0.3314 0.0532 0.0928 -0.2551 -1.6121 0.0973
33 Cl :dzz 0.5206 -0.2798 -0.0000 0.1652 -0.3027 -1.6623 0.2423
34 Cl :dxx 1.7729 -1.3283 -0.4865 0.4860 0.1462 -4.0651 0.3966
35 Cl :dyy 1.7729 -1.3283 0.4865 0.4860 0.1462 -4.0651 0.3966
36 Cl :dzz 1.7964 -1.1531 -0.0000 -0.1544 -1.1162 -3.7769 -0.1120
37 Cl :fxxz -0.0131 -0.0214 -0.0001 0.0069 0.0390 0.0083 0.0456
38 Cl :fyyz -0.0131 -0.0214 0.0001 0.0069 0.0390 0.0083 0.0456
39 Cl :fzzz -0.0072 -0.0079 -0.0000 0.0054 0.0186 0.0108 0.0257
40 Cl :fxxz -0.4211 -0.9468 0.0033 0.5007 0.7938 0.3349 1.2512
41 Cl :fyyz -0.4211 -0.9468 -0.0033 0.5007 0.7938 0.3349 1.2512
42 Cl :fzzz -0.4425 -1.0010 0.0000 0.5062 0.8718 0.3236 1.4561
43 Cl :g500 0.0303 -0.0132 0.0084 0.0080 -0.0191 -0.0867 0.0146
44 Cl :g500 0.0606 -0.0263 -0.0000 0.0160 -0.0382 -0.1734 0.0292
45 Cl :g500 0.0591 -0.0415 0.0071 0.0148 -0.0178 -0.1643 0.0111
46 Cl :g500 0.0303 -0.0132 -0.0084 0.0080 -0.0191 -0.0867 0.0146
47 Cl :g500 0.0591 -0.0415 -0.0071 0.0148 -0.0178 -0.1643 0.0111
48 Cl :g500 0.0295 -0.0254 0.0000 -0.0024 -0.0045 -0.0777 -0.0099
Orbital 15
1 H :s 0.6804
2 H :s 0.7026
3 H :s -3.4789
4 H :s 0.6716
5 H :pz -0.5823
6 H :pz 2.2395
7 H :pz -1.5597
10 H :dzz 0.0107
11 H :dxx 0.2036
12 H :dyy 0.2036
13 H :dzz 0.3482
14 H :fxxz -0.2094
15 H :fyyz -0.2094
16 H :fzzz -0.2112
18 Cl :s -0.1179
19 Cl :s -0.4818
20 Cl :s 3.2146
21 Cl :s -3.3307
22 Cl :s -4.4585
23 Cl :pz -3.2937
24 Cl :pz -10.7571
25 Cl :pz 15.5375
26 Cl :pz -25.4508
27 Cl :pz 4.7266
28 Cl :dxx -0.0276
29 Cl :dyy -0.0276
30 Cl :dzz 0.2412
31 Cl :dxx 0.5698
32 Cl :dyy 0.5698
33 Cl :dzz 0.2412
34 Cl :dxx 1.1285
35 Cl :dyy 1.1285
36 Cl :dzz 1.2779
37 Cl :fxxz 0.0711
38 Cl :fyyz 0.0711
39 Cl :fzzz 0.0459
40 Cl :fxxz 3.3582
41 Cl :fyyz 3.3582
42 Cl :fzzz 3.5099
44 Cl :g500 -0.0120
45 Cl :g500 0.0691
47 Cl :g500 0.0691
48 Cl :g500 0.0654
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698
2 H :px 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664
3 H :px 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640
4 H :dxz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192
5 H :dxz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585
6 H :fxxx -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
7 H :fxyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
8 H :fxzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743
9 Cl :px 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624
10 Cl :px 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862
11 Cl :px -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579
12 Cl :px -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389
13 Cl :px -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869
14 Cl :dxz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326
15 Cl :dxz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107
16 Cl :dxz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844
17 Cl :fxxx 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
18 Cl :fxyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
19 Cl :fxzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217
20 Cl :fxxx 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
21 Cl :fxyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
22 Cl :fxzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695
23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.5417 -2.1816 -0.0165 0.3476
2 H :px -0.0000 2.0760 8.3094 0.0462 -1.3351
3 H :px 0.0000 -0.8396 -1.6657 -0.0721 0.8137
4 H :dxz 0.0000 -0.0264 0.0067 0.0087 -0.1318
5 H :dxz -0.0000 0.2057 -0.0735 -0.0965 1.1879
6 H :fxxx -0.0007 -0.2003 -0.8300 -0.0074 0.1312
7 H :fxyy 0.0021 -0.2003 -0.8300 -0.0074 0.1312
8 H :fxzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179
9 Cl :px 0.0000 -0.2453 -0.3024 1.0283 -0.3438
10 Cl :px 0.0000 -0.8505 -0.9766 4.7387 -1.0233
11 Cl :px -0.0000 1.2096 1.3694 -11.5018 0.7363
12 Cl :px -0.0000 -2.0934 -2.0925 30.9267 0.4524
13 Cl :px -0.0000 0.5682 0.6264 -2.7540 0.1462
14 Cl :dxz 0.0000 0.5858 0.0821 0.0150 -0.0702
15 Cl :dxz -0.0000 -0.9948 -0.1003 -0.0507 0.2620
16 Cl :dxz 0.0000 -0.7848 -0.1741 -0.0775 0.6831
17 Cl :fxxx 0.0216 0.0156 -0.0005 -0.1835 -0.0194
18 Cl :fxyy -0.0648 0.0156 -0.0005 -0.1835 -0.0194
19 Cl :fxzz 0.0000 -0.0309 0.0227 -0.1835 0.0068
20 Cl :fxxx -0.2167 0.1669 0.3399 -4.2286 0.0559
21 Cl :fxyy 0.6501 0.1669 0.3399 -4.2286 0.0559
22 Cl :fxzz -0.0000 0.7698 0.0871 -4.1567 -0.5053
23 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222
24 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222
25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698
2 H :py 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664
3 H :py 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640
4 H :dyz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192
5 H :dyz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585
6 H :fxxy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
7 H :fyyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
8 H :fyzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743
9 Cl :py 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624
10 Cl :py 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862
11 Cl :py -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579
12 Cl :py -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389
13 Cl :py -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869
14 Cl :dyz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326
15 Cl :dyz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107
16 Cl :dyz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844
17 Cl :fxxy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
18 Cl :fyyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
19 Cl :fyzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217
20 Cl :fxxy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
21 Cl :fyyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
22 Cl :fyzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695
23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.5417 -2.1816 -0.0165 0.3476
2 H :py -0.0000 2.0760 8.3094 0.0462 -1.3351
3 H :py 0.0000 -0.8396 -1.6657 -0.0721 0.8137
4 H :dyz 0.0000 -0.0264 0.0067 0.0087 -0.1318
5 H :dyz -0.0000 0.2057 -0.0735 -0.0965 1.1879
6 H :fxxy 0.0021 -0.2003 -0.8300 -0.0074 0.1312
7 H :fyyy -0.0007 -0.2003 -0.8300 -0.0074 0.1312
8 H :fyzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179
9 Cl :py 0.0000 -0.2453 -0.3024 1.0283 -0.3438
10 Cl :py 0.0000 -0.8505 -0.9766 4.7387 -1.0233
11 Cl :py -0.0000 1.2096 1.3694 -11.5018 0.7363
12 Cl :py -0.0000 -2.0934 -2.0925 30.9267 0.4524
13 Cl :py -0.0000 0.5682 0.6264 -2.7540 0.1462
14 Cl :dyz 0.0000 0.5858 0.0821 0.0150 -0.0702
15 Cl :dyz -0.0000 -0.9948 -0.1003 -0.0507 0.2620
16 Cl :dyz 0.0000 -0.7848 -0.1741 -0.0775 0.6831
17 Cl :fxxy -0.0648 0.0156 -0.0005 -0.1835 -0.0194
18 Cl :fyyy 0.0216 0.0156 -0.0005 -0.1835 -0.0194
19 Cl :fyzz 0.0000 -0.0309 0.0227 -0.1835 0.0068
20 Cl :fxxy 0.6501 0.1669 0.3399 -4.2286 0.0559
21 Cl :fyyy -0.2167 0.1669 0.3399 -4.2286 0.0559
22 Cl :fyzz -0.0000 0.7698 0.0871 -4.1567 -0.5053
23 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222
24 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222
25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0026 -0.0161 0.0351 -0.1380 -0.0020 -0.0000 0.0003
2 H :dxy 0.0158 0.1056 -0.2326 1.0532 -0.1174 0.0000 0.0430
3 H :fxyz -0.0003 -0.0015 -0.0077 -0.0092 0.0920 0.0000 -0.0052
4 Cl :dxy 0.1370 -0.9023 -0.1954 0.0888 -0.0640 0.0000 -0.3775
5 Cl :dxy 0.1063 1.5710 0.3533 -0.1584 -0.3428 -0.0000 -2.4469
6 Cl :dxy 0.9729 0.9831 0.2481 -0.1960 -0.0750 0.0000 -0.6151
7 Cl :fxyz 0.0002 0.0222 -0.0997 -0.0061 -0.0608 0.0000 0.0501
8 Cl :fxyz -0.0065 -0.1853 0.9840 0.3645 0.0233 -0.0000 -0.0199
9 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 -0.2887 0.4406
10 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 0.2887 0.4406
11 Cl :g500 -0.0142 -0.2919 -0.0714 0.0657 0.7004 0.0000 0.3310
Orbital 8 9 10
1 H :dxy -0.0025 0.0217 -1.2295
2 H :dxy -0.0953 0.0340 0.6216
3 H :fxyz 0.0520 0.9998 0.0282
4 Cl :dxy 0.0179 0.0228 0.0125
5 Cl :dxy 0.0662 -0.0539 -0.0583
6 Cl :dxy 0.0310 -0.0491 -0.0578
7 Cl :fxyz 1.2613 -0.1155 -0.0485
8 Cl :fxyz -0.7049 0.1528 0.0844
9 Cl :g500 -0.0183 0.0236 0.0157
10 Cl :g500 -0.0183 0.0236 0.0157
11 Cl :g500 0.0168 -0.0893 -0.0230
Total CPU time used in SIRIUS : 1.48 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Thu Jan 23 07:27:57 2020
Host name : nazare034.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 -104.8609
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5804
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0469
Freezing HF-orbital 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 : -460.2612933201737064
Iter. 1: Coupled cluster CC2 energy : -460.2612549933134005
Iter. 2: Coupled cluster CC2 energy : -460.2625166674927186
Iter. 3: Coupled cluster CC2 energy : -460.2627280874032181
Iter. 4: Coupled cluster CC2 energy : -460.2627249072871223
Iter. 5: Coupled cluster CC2 energy : -460.2627235107021306
Iter. 6: Coupled cluster CC2 energy : -460.2627242751656809
Iter. 7: Coupled cluster CC2 energy : -460.2627243881520940
Iter. 8: Coupled cluster CC2 energy : -460.2627243795124059
CC2 energy converged to within 0.10D-07 is -460.262724379512
Final 2-norm of the CC vector function: 1.58567911D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0290905370
Total MP2 energy: -460.2612933202
Total CC2 energy: -460.2627243795
+--------------------------------------------+
! 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 0.3231783321 8.7941297642
2 0.4927344645 13.4079868262
3 0.5139512299 13.9853243832
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.939546047371266
@@ 1 2 -459.769989915040185
@@ 1 3 -459.748773149567455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7332 %
Double Excitation Contribution : 3.2668 %
||T1||/||T2|| : 5.4416
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 | | 0.948065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.070251 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.051471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196706
Printed all double excitations greater than 0.036149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4577 %
Double Excitation Contribution : 3.5423 %
||T1||/||T2|| : 5.2183
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 | | 0.672760 |
| 3 3 | 1 1 | 110 | | -0.672752 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.060223 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.060216 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047014 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1887 %
Double Excitation Contribution : 3.8113 %
||T1||/||T2|| : 5.0237
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 | | 0.778445 |
| 1 1 | 3 2 | 46 | | 0.315230 |
| 2 2 | 1 1 | 87 | | -0.293171 |
| 3 3 | 1 1 | 110 | | -0.293161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.045747 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.055027 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.044921 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.044927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039045
--------------------------
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 0.1520816697 4.1383527448
2 0.4604053932 12.5282680472
3 0.4793336238 13.0433314011
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.110642709839851
@@ 1 2 -459.802318986295916
@@ 1 3 -459.783390755744676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5262 %
Double Excitation Contribution (+/-): 0.1243 % / 0.3495 %
||T1||/||T2|| : 14.4929
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 | | 0.952824 |
| 1 1 | 2 2 | 45 | | 0.234512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9613 %
Double Excitation Contribution (+/-): 0.3985 % / 0.6401 %
||T1||/||T2|| : 9.7611
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 | | 0.664166 |
| 3 3 | 1 1 | 110 | | 0.664173 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.021876 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029491 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.021877 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.029491 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.029168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7893 %
Double Excitation Contribution (+/-): 0.3621 % / 0.8486 %
||T1||/||T2|| : 9.0331
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 | | 0.669919 |
| 3 3 | 1 1 | 110 | | -0.669987 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.023922 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.029422 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.023941 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.029421 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022006
*******************************************************************************
--------------------------
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 0.1525178679 4.1502223030
2 0.4226609626 11.5011898449
3 0.4595578115 12.5052041763
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.110206511585716
@@ 2 2 -459.840063416874045
@@ 2 3 -459.803166567981521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4955 %
Double Excitation Contribution : 5.5045 %
||T1||/||T2|| : 4.1433
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 | | 0.951714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.149548 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.057623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9639 %
Double Excitation Contribution : 5.0361 %
||T1||/||T2|| : 4.3424
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 | | 0.921678 |
| 1 2 | 3 1 | 49 | | 0.243914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056520 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.121065 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.079111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2724 %
Double Excitation Contribution : 4.7276 %
||T1||/||T2|| : 4.4891
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 | | -0.208971 |
| 1 2 | 3 1 | 49 | | 0.942988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.073151 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.056556 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.070977 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.084378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043486
*******************************************************************************
--------------------------
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 0.1354923931 3.6869355662
2 0.4084148498 11.1135333940
3 0.4513401988 12.2815915578
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.127231986411857
@@ 2 2 -459.854309529748150
@@ 2 3 -459.811384180753464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6785 %
Double Excitation Contribution (+/-): 0.2233 % / 1.0983 %
||T1||/||T2|| : 8.6412
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 | | 0.967152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.062218 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.027073 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.025669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5556 %
Double Excitation Contribution (+/-): 0.4457 % / 0.9987 %
||T1||/||T2|| : 8.2604
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 | | 0.890218 |
| 1 2 | 3 1 | 49 | | 0.362119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.026291 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.044720 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.053897 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.026408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2613 %
Double Excitation Contribution (+/-): 0.5688 % / 1.1699 %
||T1||/||T2|| : 7.5176
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 | | -0.316505 |
| 1 2 | 3 1 | 49 | | 0.917295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.031588 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.027351 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.039987 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.041095 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.035247 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.042454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026372
*******************************************************************************
--------------------------
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 0.1525178679 4.1502223030
2 0.4226609626 11.5011898449
3 0.4595578115 12.5052041763
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.110206511585716
@@ 3 2 -459.840063416873988
@@ 3 3 -459.803166567981464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4955 %
Double Excitation Contribution : 5.5045 %
||T1||/||T2|| : 4.1433
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 | | 0.951714 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.149548 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.057623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9639 %
Double Excitation Contribution : 5.0361 %
||T1||/||T2|| : 4.3424
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 | | 0.921678 |
| 1 3 | 3 1 | 60 | | 0.243914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056520 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.121065 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.079111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2724 %
Double Excitation Contribution : 4.7276 %
||T1||/||T2|| : 4.4891
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 | | -0.208971 |
| 1 3 | 3 1 | 60 | | 0.942988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.084378 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.070977 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.056556 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.073151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043486
*******************************************************************************
--------------------------
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 0.1354923931 3.6869355662
2 0.4084148498 11.1135333940
3 0.4513401988 12.2815915578
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.127231986411857
@@ 3 2 -459.854309529748150
@@ 3 3 -459.811384180753464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6785 %
Double Excitation Contribution (+/-): 0.2233 % / 1.0983 %
||T1||/||T2|| : 8.6412
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 | | 0.967152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.025669 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.062218 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.027073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5556 %
Double Excitation Contribution (+/-): 0.4457 % / 0.9987 %
||T1||/||T2|| : 8.2604
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 | | 0.890218 |
| 1 3 | 3 1 | 60 | | 0.362119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.026291 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.044720 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.053897 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.026408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2613 %
Double Excitation Contribution (+/-): 0.5688 % / 1.1699 %
||T1||/||T2|| : 7.5176
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 | | -0.316505 |
| 1 3 | 3 1 | 60 | | 0.917295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.035247 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.042454 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.039987 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.041095 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.027351 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.031588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026372
*******************************************************************************
--------------------------
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 0.4927346415 13.4079916443
2 0.4948180262 13.4646834248
3 0.5493141165 14.9475974754
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.769989737980495
@@ 4 2 -459.767906353317699
@@ 4 3 -459.713410263035485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9652 %
Double Excitation Contribution : 4.0348 %
||T1||/||T2|| : 4.8769
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 | | 0.671057 |
| 3 2 | 1 1 | 23 | | 0.671018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.043522 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.060056 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050271 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.043523 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.060061 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0865 %
Double Excitation Contribution : 3.9135 %
||T1||/||T2|| : 4.9550
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 | | -0.664337 |
| 3 2 | 1 1 | 23 | | 0.664362 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041096 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.060093 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041096 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041093 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.060091 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.196047
Printed all double excitations greater than 0.039565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4413 %
Double Excitation Contribution : 3.5587 %
||T1||/||T2|| : 5.2058
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 | | 0.655376 |
| 3 2 | 2 1 | 24 | | -0.655563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.051486 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.051465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037729
*******************************************************************************
--------------------------
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 0.4793340759 13.0433437033
2 0.4963875053 13.5073911240
3 0.5288288073 14.3901638567
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.783390303648787
@@ 4 2 -459.766336874204342
@@ 4 3 -459.733895572214067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7894 %
Double Excitation Contribution (+/-): 0.3621 % / 0.8485 %
||T1||/||T2|| : 9.0334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.669958 |
| 3 2 | 1 1 | 23 | | 0.669959 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.023931 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.029421 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.023931 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.029421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6316 %
Double Excitation Contribution (+/-): 0.3874 % / 0.9810 %
||T1||/||T2|| : 8.4899
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 | | 0.675929 |
| 3 2 | 1 1 | 23 | | -0.675928 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.024810 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.030545 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024365 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.024810 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.030545 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9695 %
Double Excitation Contribution (+/-): 0.3005 % / 0.7300 %
||T1||/||T2|| : 9.8001
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 | | 0.653307 |
| 3 2 | 2 1 | 24 | | 0.653338 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.023716 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.023717 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.023714 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.023716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020303
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 : -460.2627243795124059
Iter. 1: Coupled cluster CCSD energy : -460.2756900760657572
Iter. 2: Coupled cluster CCSD energy : -460.2828136449163594
Iter. 3: Coupled cluster CCSD energy : -460.2827373700009730
Iter. 4: Coupled cluster CCSD energy : -460.2827961559530650
Iter. 5: Coupled cluster CCSD energy : -460.2828092513631191
Iter. 6: Coupled cluster CCSD energy : -460.2828097157008074
Iter. 7: Coupled cluster CCSD energy : -460.2828104962898124
Iter. 8: Coupled cluster CCSD energy : -460.2828111536387041
Iter. 9: Coupled cluster CCSD energy : -460.2828109231868439
Iter. 10: Coupled cluster CCSD energy : -460.2828108503911722
Iter. 11: Coupled cluster CCSD energy : -460.2828108519835268
CCSD energy converged to within 0.10D-07 is -460.282810851984
Final 2-norm of the CC vector function: 1.10696240D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0290905370
Total RSTAR energy: -460.2627243795
Total CCSD energy: -460.2828108520
+--------------------------------------------+
! 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 0.3206452727 8.7252017108
2 0.4907310751 13.3534718285
3 0.5084481877 13.8355789858
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.962165579274540
@@ 1 2 -459.792079776878040
@@ 1 3 -459.774362664302430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3622 %
Double Excitation Contribution : 6.6378 %
||T1||/||T2|| : 3.7504
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 | | 0.925354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.151094 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.071769 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.061504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.193248
Printed all double excitations greater than 0.051528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1969 %
Double Excitation Contribution : 4.8031 %
||T1||/||T2|| : 4.4520
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 | | 0.669817 |
| 3 3 | 1 1 | 110 | | -0.669817 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.066171 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066171 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.049987 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.049987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7933 %
Double Excitation Contribution : 11.2067 %
||T1||/||T2|| : 2.8148
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 | | 0.795959 |
| 1 1 | 3 2 | 46 | | 0.284289 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.178270 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.140167 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.102509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8811
Printed all single excitations greater than 0.188460
Printed all double excitations greater than 0.066953
--------------------------
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 0.1527253238 4.1558674635
2 0.4592559713 12.4969906858
3 0.4779966076 13.0069493399
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.130085528221855
@@ 1 2 -459.823554880683560
@@ 1 3 -459.804814244404270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3589 %
Double Excitation Contribution (+/-): 0.1337 % / 0.5074 %
||T1||/||T2|| : 12.4489
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 | | 0.951600 |
| 1 1 | 2 2 | 45 | | 0.236029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.016093 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.016206 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.016226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7719 %
Double Excitation Contribution (+/-): 0.3529 % / 0.8751 %
||T1||/||T2|| : 8.9682
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 | | 0.662081 |
| 3 3 | 1 1 | 110 | | 0.662081 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.034211 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.034211 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.027894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5944 %
Double Excitation Contribution (+/-): 0.2663 % / 1.1393 %
||T1||/||T2|| : 8.3752
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 | | 0.670760 |
| 3 3 | 1 1 | 110 | | -0.670760 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.034425 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.034425 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023712
*******************************************************************************
--------------------------
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 0.1442672665 3.9257120164
2 0.4227449219 11.5034744917
3 0.4623737905 12.5818308617
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.138543585530840
@@ 2 2 -459.860065930119220
@@ 2 3 -459.820437061491077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8227 %
Double Excitation Contribution : 11.1773 %
||T1||/||T2|| : 2.8190
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 | | 0.919563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.247254 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.084915 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.068299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.188492
Printed all double excitations greater than 0.066865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2736 %
Double Excitation Contribution : 6.7264 %
||T1||/||T2|| : 3.7238
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 | | 0.877826 |
| 1 2 | 3 1 | 49 | | 0.335383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.068557 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.054105 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.127918 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.073989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.193156
Printed all double excitations greater than 0.051871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3837 %
Double Excitation Contribution : 5.6163 %
||T1||/||T2|| : 4.0994
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 | | -0.283495 |
| 1 2 | 3 1 | 49 | | 0.910024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.071177 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.050129 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.085710 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.082210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194303
Printed all double excitations greater than 0.047397
*******************************************************************************
--------------------------
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 0.1307571249 3.5580823645
2 0.4070038158 11.0751372057
3 0.4551350194 12.3848538806
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.152053727059865
@@ 2 2 -459.875807036216827
@@ 2 3 -459.827675832573675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4582 %
Double Excitation Contribution (+/-): 0.1526 % / 2.3892 %
||T1||/||T2|| : 6.1921
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 | | 0.958618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.110919 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.042805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9839 %
Double Excitation Contribution (+/-): 0.3509 % / 1.6652 %
||T1||/||T2|| : 6.9715
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 | | 0.852563 |
| 1 2 | 3 1 | 49 | | 0.429370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.053965 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.035597 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.064543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2526 %
Double Excitation Contribution (+/-): 0.3773 % / 1.3701 %
||T1||/||T2|| : 7.4985
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 | | -0.366324 |
| 1 2 | 3 1 | 49 | | 0.885628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.030905 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.032465 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.048828 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.041506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026438
*******************************************************************************
--------------------------
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 0.1442672665 3.9257120164
2 0.4227449219 11.5034744917
3 0.4623737905 12.5818308617
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.138543585530954
@@ 3 2 -459.860065930119276
@@ 3 3 -459.820437061491134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8227 %
Double Excitation Contribution : 11.1773 %
||T1||/||T2|| : 2.8190
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 | | 0.919563 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.247254 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.084915 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.068299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.188492
Printed all double excitations greater than 0.066865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2736 %
Double Excitation Contribution : 6.7264 %
||T1||/||T2|| : 3.7238
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 | | 0.877826 |
| 1 3 | 3 1 | 60 | | 0.335383 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.068557 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.054105 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.127918 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.073989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.193156
Printed all double excitations greater than 0.051871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3837 %
Double Excitation Contribution : 5.6163 %
||T1||/||T2|| : 4.0994
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 | | -0.283495 |
| 1 3 | 3 1 | 60 | | 0.910024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.082210 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.085710 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.050129 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.071177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194303
Printed all double excitations greater than 0.047397
*******************************************************************************
--------------------------
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 0.1307571249 3.5580823645
2 0.4070038158 11.0751372057
3 0.4551350194 12.3848538806
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.152053727059922
@@ 3 2 -459.875807036216941
@@ 3 3 -459.827675832573732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4582 %
Double Excitation Contribution (+/-): 0.1526 % / 2.3892 %
||T1||/||T2|| : 6.1921
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 | | 0.958618 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.110919 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.042805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9839 %
Double Excitation Contribution (+/-): 0.3509 % / 1.6652 %
||T1||/||T2|| : 6.9715
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 | | 0.852563 |
| 1 3 | 3 1 | 60 | | 0.429370 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.053965 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.035597 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.064543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2526 %
Double Excitation Contribution (+/-): 0.3773 % / 1.3701 %
||T1||/||T2|| : 7.4985
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 | | -0.366324 |
| 1 3 | 3 1 | 60 | | 0.885628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.041506 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.032465 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.048828 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.030905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026438
*******************************************************************************
--------------------------
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 0.4907310402 13.3534708786
2 0.4926290398 13.4051180746
3 0.5457246105 14.8499220479
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.792079811783424
@@ 4 2 -459.790181812196636
@@ 4 3 -459.737086241530392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6513 %
Double Excitation Contribution : 5.3487 %
||T1||/||T2|| : 4.2067
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 | | 0.667894 |
| 3 2 | 1 1 | 23 | | 0.667895 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.065980 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.055234 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.065980 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.055234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.194578
Printed all double excitations greater than 0.046255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8191 %
Double Excitation Contribution : 5.1809 %
||T1||/||T2|| : 4.2781
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 | | -0.661407 |
| 3 2 | 1 1 | 23 | | 0.661408 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.066211 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.066211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0632 %
Double Excitation Contribution : 4.9368 %
||T1||/||T2|| : 4.3882
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 | | 0.648630 |
| 3 2 | 2 1 | 24 | | -0.648684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.047066 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.047062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044438
*******************************************************************************
--------------------------
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 0.4779988304 13.0070098261
2 0.4940868464 13.4447870108
3 0.5260117972 14.3135091123
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.804812021578698
@@ 4 2 -459.788724005572988
@@ 4 3 -459.756799054794442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5946 %
Double Excitation Contribution (+/-): 0.2663 % / 1.1392 %
||T1||/||T2|| : 8.3757
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 | | 0.670772 |
| 3 2 | 1 1 | 23 | | 0.670771 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.034426 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.034426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4055 %
Double Excitation Contribution (+/-): 0.2729 % / 1.3216 %
||T1||/||T2|| : 7.8559
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 | | 0.677965 |
| 3 2 | 1 1 | 23 | | -0.677965 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.034436 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.026726 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.034436 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.026726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6572 %
Double Excitation Contribution (+/-): 0.2088 % / 1.1339 %
||T1||/||T2|| : 8.5717
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 | | 0.650966 |
| 3 2 | 2 1 | 24 | | 0.650966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005141 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | -0.005983 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004924 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005141 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | 0.005983 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004924 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.004806 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005574 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009966 |
| 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | -0.007524 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.019140 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.004822 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.015948 |
| 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006800 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006087 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016680 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008166 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.005861 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007531 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006087 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016680 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.005861 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008166 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007531 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.004806 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005574 |
| 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | 0.007524 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.019141 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.015948 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004822 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009966 |
| 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006800 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | 0.004776 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.020193 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005937 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005561 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.020193 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006377 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005937 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005561 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.005488 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.005488 |
| 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | 0.006614 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | -0.005126 |
| 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | 0.006614 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | -0.004776 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | -0.005126 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005914 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.017901 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.023005 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.005366 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008697 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.011442 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006854 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004746 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.014322 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | -0.005499 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005767 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.007417 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006113 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008906 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.006253 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005023 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.007746 |
| 3 1 2 1 | 23 4 1 2 | 45 47 | (-) 13173 | 0.004831 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006990 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.006370 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006341 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010967 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005853 |
| 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005726 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017710 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008355 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005562 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.005702 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | -0.005499 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.007418 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.006253 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005023 |
| 4 2 1 2 | 10 6 2 1 | 21 92 | (-) 16209 | -0.004831 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005914 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.006370 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006341 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010967 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005853 |
| 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005726 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005767 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.011442 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006854 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.007746 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.005702 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006990 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.017901 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.023005 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.005366 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008697 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006113 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008906 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017710 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008355 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005562 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004746 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.014322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.004635
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 : -460.2828108519835268
Iter. 1: Coupled cluster CC3 energy : -460.2938504660675108
Iter. 2: Coupled cluster CC3 energy : -460.2943494074163482
Iter. 3: Coupled cluster CC3 energy : -460.2947264638893330
Iter. 4: Coupled cluster CC3 energy : -460.2947638163416855
Iter. 5: Coupled cluster CC3 energy : -460.2947581733576499
Iter. 6: Coupled cluster CC3 energy : -460.2947590710227246
Iter. 7: Coupled cluster CC3 energy : -460.2947594746752884
Iter. 8: Coupled cluster CC3 energy : -460.2947591789046555
Iter. 9: Coupled cluster CC3 energy : -460.2947591182161204
Iter. 10: Coupled cluster CC3 energy : -460.2947590909279825
Iter. 11: Coupled cluster CC3 energy : -460.2947590859245111
CC3 energy converged to within 0.10D-07 is -460.294759085925
Final 2-norm of the CC vector function: 3.65372890D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0290905370
Total RSTAR energy: -460.2828108520
Total CC3 energy: -460.2947590859
+--------------------------------------------+
! 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= 0.508448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141861695 8.5494405721
2 0.4874919240 13.2653300424
3 0.4884162083 13.2904810993
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.980572916411347
@@ 1 2 -459.807267161956020
@@ 1 3 -459.806342877591021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7734 %
Double Excitation Contribution : 8.2266 %
||T1||/||T2|| : 3.3400
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 | | 0.921259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179936 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.085068 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.191597
Printed all double excitations greater than 0.057364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.9586 %
Double Excitation Contribution : 51.0414 %
||T1||/||T2|| : 0.9794
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 | | -0.365420 |
| 1 1 | 1 2 | 44 | | -0.206667 |
| 1 1 | 2 2 | 45 | | 0.478527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.417552 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.224840 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.264057 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.264057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8773
Printed all single excitations greater than 0.139941
Printed all double excitations greater than 0.142887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0933 %
Double Excitation Contribution : 6.9067 %
||T1||/||T2|| : 3.6713
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 | | 0.662626 |
| 3 3 | 1 1 | 110 | | -0.662626 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.084894 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.084894 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057065 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.192970
Printed all double excitations greater than 0.052561
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= 0.488416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314284 8.552090
2 0.487964 13.278184
3 0.488449 13.291372
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.806310142856148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7853 %
Double Excitation Contribution : 8.2147 %
||T1||/||T2|| : 3.3427
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 | | 0.921290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179751 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084983 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4633 %
Double Excitation Contribution : 50.5367 %
||T1||/||T2|| : 0.9893
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 | | -0.364312 |
| 1 1 | 1 2 | 44 | | -0.206521 |
| 1 1 | 2 2 | 45 | | 0.483937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.416377 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.225190 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.261054 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.261054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8775
Printed all single excitations greater than 0.140660
Printed all double excitations greater than 0.142178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1947 %
Double Excitation Contribution : 6.8053 %
||T1||/||T2|| : 3.7006
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 | | 0.662889 |
| 3 3 | 1 1 | 110 | | -0.662889 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.084776 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.084776 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.056961 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.056961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.193075
Printed all double excitations greater than 0.052174
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= 0.487964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314285 8.552140
2 0.487972 13.278400
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.806786849876346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7854 %
Double Excitation Contribution : 8.2146 %
||T1||/||T2|| : 3.3427
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 | | 0.921291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.179749 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084982 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4642 %
Double Excitation Contribution : 50.5358 %
||T1||/||T2|| : 0.9893
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 | | -0.364323 |
| 1 1 | 1 2 | 44 | | -0.206518 |
| 1 1 | 2 2 | 45 | | 0.483933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.416390 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.225190 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.261040 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.261040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8775
Printed all single excitations greater than 0.140662
Printed all double excitations greater than 0.142177
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315074 8.573589
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315071 8.573514
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.979688227237148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8970 %
Double Excitation Contribution : 8.1030 %
||T1||/||T2|| : 3.3676
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 | | 0.921508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.177827 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.084124 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.060281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.191726
Printed all double excitations greater than 0.056932
--------------------------
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= 0.477997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1548851122 4.2146382978
2 0.4583488353 12.4723062599
3 0.4764596701 12.9651271434
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.139873973675549
@@ 1 2 -459.836410250610243
@@ 1 3 -459.818299415831746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2617 %
Double Excitation Contribution (+/-): 0.1567 % / 0.5816 %
||T1||/||T2|| : 11.5948
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 | | 0.951661 |
| 1 1 | 2 2 | 45 | | 0.234984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3421 %
Double Excitation Contribution (+/-): 0.4926 % / 1.1654 %
||T1||/||T2|| : 7.7017
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 | | 0.660065 |
| 3 3 | 1 1 | 110 | | 0.660065 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043224 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043224 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0908 %
Double Excitation Contribution (+/-): 0.3732 % / 1.5359 %
||T1||/||T2|| : 7.1679
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 | | 0.668700 |
| 3 3 | 1 1 | 110 | | -0.668700 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.044281 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.044281 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.041895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027635
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= 0.476460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154885 4.214637
2 0.458345 12.472206
3 0.476456 12.965019
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.818303394804673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2617 %
Double Excitation Contribution (+/-): 0.1567 % / 0.5816 %
||T1||/||T2|| : 11.5948
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 | | 0.951661 |
| 1 1 | 2 2 | 45 | | 0.234984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3421 %
Double Excitation Contribution (+/-): 0.4926 % / 1.1654 %
||T1||/||T2|| : 7.7017
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 | | 0.660065 |
| 3 3 | 1 1 | 110 | | 0.660065 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043224 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043224 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.033048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0908 %
Double Excitation Contribution (+/-): 0.3732 % / 1.5359 %
||T1||/||T2|| : 7.1679
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 | | 0.668700 |
| 3 3 | 1 1 | 110 | | -0.668700 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.044281 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.044281 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.041895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027635
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= 0.458345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154885 4.214624
2 0.458350 12.472329
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.836409426559612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2617 %
Double Excitation Contribution (+/-): 0.1567 % / 0.5816 %
||T1||/||T2|| : 11.5947
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 | | 0.951660 |
| 1 1 | 2 2 | 45 | | 0.234984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018241 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017888 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.4910 % / 1.1630 %
||T1||/||T2|| : 7.7110
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 | | 0.660069 |
| 3 3 | 1 1 | 110 | | 0.660069 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.043152 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.043152 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155102 4.220534
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155102 4.220534
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 -460.139657313777548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2731 %
Double Excitation Contribution (+/-): 0.1537 % / 0.5732 %
||T1||/||T2|| : 11.6863
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 | | 0.951663 |
| 1 1 | 2 2 | 45 | | 0.235117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017933 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017689 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017052
*******************************************************************************
--------------------------
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= 0.462374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1352694096 3.6808678772
2 0.4187383977 11.3944514221
3 0.4588492852 12.4859241936
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.159489676297937
@@ 2 2 -459.876020688266749
@@ 2 3 -459.835909800742115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2034 %
Double Excitation Contribution : 14.7966 %
||T1||/||T2|| : 2.3996
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 | | 0.899328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.297152 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.184611
Printed all double excitations greater than 0.076933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3269 %
Double Excitation Contribution : 9.6731 %
||T1||/||T2|| : 3.0558
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 | | 0.869660 |
| 1 2 | 3 1 | 49 | | 0.301335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.100576 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.171456 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190081
Printed all double excitations greater than 0.062203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3492 %
Double Excitation Contribution : 7.6508 %
||T1||/||T2|| : 3.4743
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 | | -0.246260 |
| 1 2 | 3 1 | 49 | | 0.913302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084277 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062084 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.109420 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.109340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055320
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= 0.458849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135287 3.681348
2 0.418739 11.394462
3 0.458854 12.486049
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.835905206462371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2039 %
Double Excitation Contribution : 14.7961 %
||T1||/||T2|| : 2.3997
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 | | 0.899337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.297144 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.184612
Printed all double excitations greater than 0.076931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3281 %
Double Excitation Contribution : 9.6719 %
||T1||/||T2|| : 3.0560
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 | | 0.869656 |
| 1 2 | 3 1 | 49 | | 0.301394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.100603 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.171418 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.088081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190082
Printed all double excitations greater than 0.062199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3537 %
Double Excitation Contribution : 7.6463 %
||T1||/||T2|| : 3.4754
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 | | -0.246289 |
| 1 2 | 3 1 | 49 | | 0.913320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.084248 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.062059 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.109368 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.109292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192202
Printed all double excitations greater than 0.055304
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= 0.418739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135498 3.687098
2 0.418805 11.396251
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.875954543105365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2880 %
Double Excitation Contribution : 14.7120 %
||T1||/||T2|| : 2.4077
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 | | 0.899819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.296026 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.095792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184703
Printed all double excitations greater than 0.076712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4078 %
Double Excitation Contribution : 9.5922 %
||T1||/||T2|| : 3.0700
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 | | 0.870060 |
| 1 2 | 3 1 | 49 | | 0.301795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.099861 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.170256 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.087691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.190166
Printed all double excitations greater than 0.061943
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136837 3.723517
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136831 3.723374
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.157927593651607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7481 %
Double Excitation Contribution : 14.2519 %
||T1||/||T2|| : 2.4529
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 | | 0.902462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.289870 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094688 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.075894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.185201
Printed all double excitations greater than 0.075503
*******************************************************************************
--------------------------
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= 0.455135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1242979466 3.3823191819
2 0.4029285701 10.9642441312
3 0.4519636244 12.2985558332
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.170461139307974
@@ 2 2 -459.891830515785784
@@ 2 3 -459.842795461496166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5805 %
Double Excitation Contribution (+/-): 0.1885 % / 3.2311 %
||T1||/||T2|| : 5.3145
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 | | 0.953254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.135647 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0657 %
Double Excitation Contribution (+/-): 0.6216 % / 3.3127 %
||T1||/||T2|| : 4.9414
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 | | 0.846739 |
| 1 2 | 3 1 | 49 | | 0.408108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.108952 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.055772 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.090654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4321 %
Double Excitation Contribution (+/-): 0.6165 % / 1.9513 %
||T1||/||T2|| : 6.1598
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 | | -0.353562 |
| 1 2 | 3 1 | 49 | | 0.890808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.036880 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.046262 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.062452 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.032618 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.054289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032049
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= 0.451964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124299 3.382340
2 0.402920 10.964008
3 0.451949 12.298153
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.842810250910532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5805 %
Double Excitation Contribution (+/-): 0.1885 % / 3.2310 %
||T1||/||T2|| : 5.3146
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 | | 0.953258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.135644 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0655 %
Double Excitation Contribution (+/-): 0.6216 % / 3.3129 %
||T1||/||T2|| : 4.9413
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 | | 0.846790 |
| 1 2 | 3 1 | 49 | | 0.407995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.108952 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.055778 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.090663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4324 %
Double Excitation Contribution (+/-): 0.6165 % / 1.9512 %
||T1||/||T2|| : 6.1600
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 | | -0.353425 |
| 1 2 | 3 1 | 49 | | 0.890873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.036882 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.046252 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.062438 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.032619 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.054287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032048
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= 0.402920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124508 3.388022
2 0.403047 10.967458
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= 0.403047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124507 3.388021
2 0.403047 10.967467
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.891712095617265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6070 %
Double Excitation Contribution (+/-): 0.1873 % / 3.2057 %
||T1||/||T2|| : 5.3360
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 | | 0.953434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.134929 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1575 %
Double Excitation Contribution (+/-): 0.6092 % / 3.2334 %
||T1||/||T2|| : 5.0024
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 | | 0.847394 |
| 1 2 | 3 1 | 49 | | 0.408363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.106616 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.054939 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.089779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039205
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125523 3.415646
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125522 3.415633
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 -460.169236896225129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7232 %
Double Excitation Contribution (+/-): 0.1822 % / 3.0946 %
||T1||/||T2|| : 5.4330
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 | | 0.954200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.131779 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036204
*******************************************************************************
--------------------------
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= 0.462374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1352694096 3.6808678772
2 0.4187383977 11.3944514221
3 0.4588492852 12.4859241936
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.159489676297937
@@ 3 2 -459.876020688266806
@@ 3 3 -459.835909800742172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2034 %
Double Excitation Contribution : 14.7966 %
||T1||/||T2|| : 2.3996
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 | | 0.899328 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.297152 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.184611
Printed all double excitations greater than 0.076933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3269 %
Double Excitation Contribution : 9.6731 %
||T1||/||T2|| : 3.0558
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 | | 0.869660 |
| 1 3 | 3 1 | 60 | | 0.301335 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.100576 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.171456 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190081
Printed all double excitations greater than 0.062203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3492 %
Double Excitation Contribution : 7.6508 %
||T1||/||T2|| : 3.4743
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 | | -0.246260 |
| 1 3 | 3 1 | 60 | | 0.913302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.109340 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.109420 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062084 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055320
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= 0.458849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135287 3.681348
2 0.418739 11.394462
3 0.458854 12.486049
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.835905206462371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2039 %
Double Excitation Contribution : 14.7961 %
||T1||/||T2|| : 2.3997
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 | | 0.899337 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.297144 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.184612
Printed all double excitations greater than 0.076931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3281 %
Double Excitation Contribution : 9.6719 %
||T1||/||T2|| : 3.0560
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 | | 0.869656 |
| 1 3 | 3 1 | 60 | | 0.301394 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.100603 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.171418 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.088081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190082
Printed all double excitations greater than 0.062199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3537 %
Double Excitation Contribution : 7.6463 %
||T1||/||T2|| : 3.4754
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 | | -0.246289 |
| 1 3 | 3 1 | 60 | | 0.913320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.109292 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.109368 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.062059 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.084248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192202
Printed all double excitations greater than 0.055304
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= 0.418739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135498 3.687098
2 0.418805 11.396251
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.875954543105422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2880 %
Double Excitation Contribution : 14.7120 %
||T1||/||T2|| : 2.4077
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 | | 0.899819 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.296026 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.095792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184703
Printed all double excitations greater than 0.076712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4078 %
Double Excitation Contribution : 9.5922 %
||T1||/||T2|| : 3.0700
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 | | 0.870060 |
| 1 3 | 3 1 | 60 | | 0.301795 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.099861 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.170256 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.087691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.190166
Printed all double excitations greater than 0.061943
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136837 3.723517
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136831 3.723374
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.157927593651607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7481 %
Double Excitation Contribution : 14.2519 %
||T1||/||T2|| : 2.4529
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 | | 0.902462 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.289870 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094688 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.075894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.185201
Printed all double excitations greater than 0.075503
*******************************************************************************
--------------------------
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= 0.455135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1242979466 3.3823191819
2 0.4029285701 10.9642441312
3 0.4519636244 12.2985558332
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.170461139307974
@@ 3 2 -459.891830515785841
@@ 3 3 -459.842795461496166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5805 %
Double Excitation Contribution (+/-): 0.1885 % / 3.2311 %
||T1||/||T2|| : 5.3145
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 | | 0.953254 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.135647 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0657 %
Double Excitation Contribution (+/-): 0.6216 % / 3.3127 %
||T1||/||T2|| : 4.9414
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 | | 0.846739 |
| 1 3 | 3 1 | 60 | | 0.408108 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.108952 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.055772 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.090654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4321 %
Double Excitation Contribution (+/-): 0.6165 % / 1.9513 %
||T1||/||T2|| : 6.1598
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 | | -0.353562 |
| 1 3 | 3 1 | 60 | | 0.890808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.032618 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.054289 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.046262 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.062452 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.036880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032049
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= 0.451964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124299 3.382340
2 0.402920 10.964008
3 0.451949 12.298153
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.842810250910532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5805 %
Double Excitation Contribution (+/-): 0.1885 % / 3.2310 %
||T1||/||T2|| : 5.3146
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 | | 0.953258 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.135644 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0655 %
Double Excitation Contribution (+/-): 0.6216 % / 3.3129 %
||T1||/||T2|| : 4.9413
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 | | 0.846790 |
| 1 3 | 3 1 | 60 | | 0.407995 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.108952 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.055778 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.090663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4324 %
Double Excitation Contribution (+/-): 0.6165 % / 1.9512 %
||T1||/||T2|| : 6.1600
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 | | -0.353425 |
| 1 3 | 3 1 | 60 | | 0.890873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.032619 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.054287 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.046252 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.062438 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.036882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032048
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= 0.402920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124508 3.388022
2 0.403047 10.967458
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= 0.403047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124507 3.388021
2 0.403047 10.967467
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.891712095617322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6070 %
Double Excitation Contribution (+/-): 0.1873 % / 3.2057 %
||T1||/||T2|| : 5.3360
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 | | 0.953434 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.134929 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1575 %
Double Excitation Contribution (+/-): 0.6092 % / 3.2334 %
||T1||/||T2|| : 5.0024
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 | | 0.847394 |
| 1 3 | 3 1 | 60 | | 0.408363 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.106616 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.054939 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.089779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039205
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125523 3.415646
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125522 3.415633
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 -460.169236896225129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7232 %
Double Excitation Contribution (+/-): 0.1822 % / 3.0946 %
||T1||/||T2|| : 5.4330
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 | | 0.954200 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.131779 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036204
*******************************************************************************
--------------------------
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= 0.545725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4883522295 13.2887401472
2 0.4903772220 13.3438429953
3 0.5005003380 13.6193069944
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.806406856408444
@@ 4 2 -459.804381863938886
@@ 4 3 -459.794258747928552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5294 %
Double Excitation Contribution : 8.4706 %
||T1||/||T2|| : 3.2872
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 | | 0.657318 |
| 3 2 | 1 1 | 23 | | 0.657318 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.113610 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084443 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060928 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084443 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.191342
Printed all double excitations greater than 0.058208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0433 %
Double Excitation Contribution : 6.9567 %
||T1||/||T2|| : 3.6571
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 | | -0.653527 |
| 3 2 | 1 1 | 23 | | 0.653527 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.086326 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.086326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1633 %
Double Excitation Contribution : 96.8367 %
||T1||/||T2|| : 0.1807
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 | | 0.058355 |
| 2 3 | 2 1 | 47 | | 0.108988 |
| 3 2 | 1 1 | 23 | | 0.058356 |
| 3 2 | 2 1 | 24 | | 0.108988 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.913457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.035571
Printed all double excitations greater than 0.196811
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= 0.500500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488430 13.290848
2 0.490415 13.344872
3 0.503167 13.691877
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= 0.503167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488429 13.290829
2 0.490416 13.344907
3 0.503014 13.687707
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= 0.503014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488429 13.290831
2 0.490416 13.344905
3 0.503023 13.687946
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.791736298812907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0366 %
Double Excitation Contribution : 7.9634 %
||T1||/||T2|| : 3.3996
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 | | 0.658831 |
| 3 2 | 1 1 | 23 | | 0.658831 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.092526 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084332 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060845 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084332 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191871
Printed all double excitations greater than 0.056439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0922 %
Double Excitation Contribution : 6.9078 %
||T1||/||T2|| : 3.6710
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 | | -0.653719 |
| 3 2 | 1 1 | 23 | | 0.653719 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.085742 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.085742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.192969
Printed all double excitations greater than 0.052565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0307 %
Double Excitation Contribution : 96.9693 %
||T1||/||T2|| : 0.1768
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 | | 0.044957 |
| 2 3 | 2 1 | 47 | | 0.112091 |
| 3 2 | 1 1 | 23 | | 0.044957 |
| 3 2 | 2 1 | 24 | | 0.112091 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | -0.913354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.034818
Printed all double excitations greater than 0.196946
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= 0.490416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488444 13.291240
2 0.490423 13.345099
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.804335693898963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1379 %
Double Excitation Contribution : 7.8621 %
||T1||/||T2|| : 3.4233
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 | | 0.659171 |
| 3 2 | 1 1 | 23 | | 0.659171 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.087794 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084314 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060819 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084314 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191977
Printed all double excitations greater than 0.056079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1007 %
Double Excitation Contribution : 6.8993 %
||T1||/||T2|| : 3.6734
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 | | -0.653751 |
| 3 2 | 1 1 | 23 | | 0.653751 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.085669 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.085669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.192977
Printed all double excitations greater than 0.052533
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488445 13.291253
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 -459.806314493699517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1379 %
Double Excitation Contribution : 7.8621 %
||T1||/||T2|| : 3.4233
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 | | 0.659171 |
| 3 2 | 1 1 | 23 | | 0.659171 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.087794 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.084314 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.060819 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.084314 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.060819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191977
Printed all double excitations greater than 0.056079
*******************************************************************************
--------------------------
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= 0.526012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4511850277 12.2773691391
2 0.4764323975 12.9643850193
3 0.4923341174 13.3970928291
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.843574058205149
@@ 4 2 -459.818326688391721
@@ 4 3 -459.802424968494620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0796 %
Double Excitation Contribution (+/-): 0.2615 % / 97.6589 %
||T1||/||T2|| : 0.1457
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 | | -0.076175 |
| 2 3 | 2 1 | 47 | | 0.060382 |
| 3 2 | 1 1 | 23 | | 0.076175 |
| 3 2 | 2 1 | 24 | | -0.060382 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.919811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.028842
Printed all double excitations greater than 0.197909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0754 %
Double Excitation Contribution (+/-): 0.3777 % / 1.5470 %
||T1||/||T2|| : 7.1385
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 | | 0.668586 |
| 3 2 | 1 1 | 23 | | 0.668586 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044536 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7736 %
Double Excitation Contribution (+/-): 0.4021 % / 1.8243 %
||T1||/||T2|| : 6.6269
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 | | 0.673313 |
| 3 2 | 1 1 | 23 | | -0.673313 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.045648 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.029957 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.045648 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.029957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029842
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= 0.492334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453254 12.333670
2 0.476449 12.964841
3 0.492369 13.398037
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.802390279271265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2599 %
Double Excitation Contribution (+/-): 0.2632 % / 97.4768 %
||T1||/||T2|| : 0.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.081207 |
| 2 3 | 2 1 | 47 | | 0.061095 |
| 3 2 | 1 1 | 23 | | 0.081207 |
| 3 2 | 2 1 | 24 | | -0.061095 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.918315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.030066
Printed all double excitations greater than 0.197727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0859 %
Double Excitation Contribution (+/-): 0.3747 % / 1.5394 %
||T1||/||T2|| : 7.1585
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 | | 0.668619 |
| 3 2 | 1 1 | 23 | | 0.668619 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044357 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7836 %
Double Excitation Contribution (+/-): 0.3987 % / 1.8177 %
||T1||/||T2|| : 6.6422
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 | | 0.673338 |
| 3 2 | 1 1 | 23 | | -0.673338 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.045425 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.029877 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.045425 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.029877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029775
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= 0.476449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454202 12.359454
2 0.476464 12.965241
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.818295226825569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3562 %
Double Excitation Contribution (+/-): 0.2640 % / 97.3798 %
||T1||/||T2|| : 0.1553
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 | | -0.083626 |
| 2 3 | 2 1 | 47 | | 0.061649 |
| 3 2 | 1 1 | 23 | | 0.083627 |
| 3 2 | 2 1 | 24 | | -0.061649 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.917558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.030700
Printed all double excitations greater than 0.197630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0915 %
Double Excitation Contribution (+/-): 0.3733 % / 1.5352 %
||T1||/||T2|| : 7.1693
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 | | 0.668644 |
| 3 2 | 1 1 | 23 | | 0.668644 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.044250 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.044250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027629
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455495 12.394657
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455421 12.392642
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.839337845297791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4886 %
Double Excitation Contribution (+/-): 0.2649 % / 97.2465 %
||T1||/||T2|| : 0.1598
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 | | -0.087093 |
| 2 3 | 2 1 | 47 | | 0.062088 |
| 3 2 | 1 1 | 23 | | 0.087093 |
| 3 2 | 2 1 | 24 | | -0.062088 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | 0.916557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.031550
Printed all double excitations greater than 0.197496
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0290905370
Total MP2 energy: -460.2612933202
Total CC2 energy: -460.2627243795
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3231783 | 8.79413 | 70929.445 | 96.73 |
| ^1A1 | 2 | 0.4927345 | 13.40799 | 108142.714 | 96.46 |
| ^1A1 | 3 | 0.5139512 | 13.98532 | 112799.256 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1520817 | 4.13835 | 33378.068 | 99.53 |
| ^3A1 | 2 | 0.4604054 | 12.52827 | 101047.303 | 98.96 |
| ^3A1 | 3 | 0.4793336 | 13.04333 | 105201.569 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1525179 | 4.15022 | 33473.803 | 94.50 |
| ^1B1 | 2 | 0.4226610 | 11.50119 | 92763.358 | 94.96 |
| ^1B1 | 3 | 0.4595578 | 12.50520 | 100861.280 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1354924 | 3.68694 | 29737.143 | 98.68 |
| ^3B1 | 2 | 0.4084148 | 11.11353 | 89636.698 | 98.56 |
| ^3B1 | 3 | 0.4513402 | 12.28159 | 99057.723 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1525179 | 4.15022 | 33473.803 | 94.50 |
| ^1B2 | 2 | 0.4226610 | 11.50119 | 92763.358 | 94.96 |
| ^1B2 | 3 | 0.4595578 | 12.50520 | 100861.280 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1354924 | 3.68694 | 29737.143 | 98.68 |
| ^3B2 | 2 | 0.4084148 | 11.11353 | 89636.698 | 98.56 |
| ^3B2 | 3 | 0.4513402 | 12.28159 | 99057.723 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4927346 | 13.40799 | 108142.753 | 95.97 |
| ^1A2 | 2 | 0.4948180 | 13.46468 | 108600.003 | 96.09 |
| ^1A2 | 3 | 0.5493141 | 14.94760 | 120560.512 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4793341 | 13.04334 | 105201.669 | 98.79 |
| ^3A2 | 2 | 0.4963875 | 13.50739 | 108944.464 | 98.63 |
| ^3A2 | 3 | 0.5288288 | 14.39016 | 116064.506 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9395460474
2 ^1A1 -459.7699899150
3 ^1A1 -459.7487731496
1 ^3A1 -460.1106427098
2 ^3A1 -459.8023189863
3 ^3A1 -459.7833907557
1 ^1B1 -460.1102065116
2 ^1B1 -459.8400634169
3 ^1B1 -459.8031665680
1 ^3B1 -460.1272319864
2 ^3B1 -459.8543095297
3 ^3B1 -459.8113841808
1 ^1B2 -460.1102065116
2 ^1B2 -459.8400634169
3 ^1B2 -459.8031665680
1 ^3B2 -460.1272319864
2 ^3B2 -459.8543095297
3 ^3B2 -459.8113841808
1 ^1A2 -459.7699897380
2 ^1A2 -459.7679063533
3 ^1A2 -459.7134102630
1 ^3A2 -459.7833903036
2 ^3A2 -459.7663368742
3 ^3A2 -459.7338955722
Total SCF energy: -460.0290905370
Total RSTAR energy: -460.2627243795
Total CCSD energy: -460.2828108520
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3206453 | 8.72520 | 70373.502 | 93.36 |
| ^1A1 | 2 | 0.4907311 | 13.35347 | 107703.021 | 95.20 |
| ^1A1 | 3 | 0.5084482 | 13.83558 | 111591.478 | 88.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1527253 | 4.15587 | 33519.334 | 99.36 |
| ^3A1 | 2 | 0.4592560 | 12.49699 | 100795.034 | 98.77 |
| ^3A1 | 3 | 0.4779966 | 13.00695 | 104908.128 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1442673 | 3.92571 | 31663.005 | 88.82 |
| ^1B1 | 2 | 0.4227449 | 11.50347 | 92781.785 | 93.27 |
| ^1B1 | 3 | 0.4623738 | 12.58183 | 101479.316 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1307571 | 3.55808 | 28697.872 | 97.46 |
| ^3B1 | 2 | 0.4070038 | 11.07514 | 89327.012 | 97.98 |
| ^3B1 | 3 | 0.4551350 | 12.38485 | 99890.590 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1442673 | 3.92571 | 31663.005 | 88.82 |
| ^1B2 | 2 | 0.4227449 | 11.50347 | 92781.785 | 93.27 |
| ^1B2 | 3 | 0.4623738 | 12.58183 | 101479.316 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1307571 | 3.55808 | 28697.872 | 97.46 |
| ^3B2 | 2 | 0.4070038 | 11.07514 | 89327.012 | 97.98 |
| ^3B2 | 3 | 0.4551350 | 12.38485 | 99890.590 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4907310 | 13.35347 | 107703.013 | 94.65 |
| ^1A2 | 2 | 0.4926290 | 13.40512 | 108119.576 | 94.82 |
| ^1A2 | 3 | 0.5457246 | 14.84992 | 119772.707 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4779988 | 13.00701 | 104908.616 | 98.59 |
| ^3A2 | 2 | 0.4940868 | 13.44479 | 108439.527 | 98.41 |
| ^3A2 | 3 | 0.5260118 | 14.31351 | 115446.244 | 98.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9621655793
2 ^1A1 -459.7920797769
3 ^1A1 -459.7743626643
1 ^3A1 -460.1300855282
2 ^3A1 -459.8235548807
3 ^3A1 -459.8048142444
1 ^1B1 -460.1385435855
2 ^1B1 -459.8600659301
3 ^1B1 -459.8204370615
1 ^3B1 -460.1520537271
2 ^3B1 -459.8758070362
3 ^3B1 -459.8276758326
1 ^1B2 -460.1385435855
2 ^1B2 -459.8600659301
3 ^1B2 -459.8204370615
1 ^3B2 -460.1520537271
2 ^3B2 -459.8758070362
3 ^3B2 -459.8276758326
1 ^1A2 -459.7920798118
2 ^1A2 -459.7901818122
3 ^1A2 -459.7370862415
1 ^3A2 -459.8048120216
2 ^3A2 -459.7887240056
3 ^3A2 -459.7567990548
Total SCF energy: -460.0290905370
Total RSTAR energy: -460.2828108520
Total CC3 energy: -460.2947590859
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3150709 | 8.57351 | 69150.060 | 91.90 |
| ^1A1 | 2 | 0.4879722 | 13.27840 | 107097.526 | 49.46 |
| ^1A1 | 3 | 0.4884489 | 13.29137 | 107202.151 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1551018 | 4.22053 | 34040.904 | 99.27 |
| ^3A1 | 2 | 0.4583497 | 12.47233 | 100596.122 | 98.35 |
| ^3A1 | 3 | 0.4764557 | 12.96502 | 104569.936 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1368315 | 3.72337 | 30031.041 | 85.75 |
| ^1B1 | 2 | 0.4188045 | 11.39625 | 91916.972 | 90.41 |
| ^1B1 | 3 | 0.4588539 | 12.48605 | 100706.785 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1255222 | 3.41563 | 27548.936 | 96.72 |
| ^3B1 | 2 | 0.4030470 | 10.96747 | 88458.589 | 96.16 |
| ^3B1 | 3 | 0.4519488 | 12.29815 | 99191.303 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1368315 | 3.72337 | 30031.041 | 85.75 |
| ^1B2 | 2 | 0.4188045 | 11.39625 | 91916.972 | 90.41 |
| ^1B2 | 3 | 0.4588539 | 12.48605 | 100706.785 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1255222 | 3.41563 | 27548.936 | 96.72 |
| ^3B2 | 2 | 0.4030470 | 10.96747 | 88458.589 | 96.16 |
| ^3B2 | 3 | 0.4519488 | 12.29815 | 99191.303 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4884446 | 13.29125 | 107201.196 | 92.14 |
| ^1A2 | 2 | 0.4904234 | 13.34510 | 107635.492 | 93.10 |
| ^1A2 | 3 | 0.5030228 | 13.68795 | 110400.740 | 3.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4554212 | 12.39264 | 99953.408 | 2.49 |
| ^3A2 | 2 | 0.4764639 | 12.96524 | 104571.729 | 98.09 |
| ^3A2 | 3 | 0.4923688 | 13.39804 | 108062.461 | 97.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9796882272
2 ^1A1 -459.8067868499
3 ^1A1 -459.8063101429
1 ^3A1 -460.1396573138
2 ^3A1 -459.8364094266
3 ^3A1 -459.8183033948
1 ^1B1 -460.1579275937
2 ^1B1 -459.8759545431
3 ^1B1 -459.8359052065
1 ^3B1 -460.1692368962
2 ^3B1 -459.8917120956
3 ^3B1 -459.8428102509
1 ^1B2 -460.1579275937
2 ^1B2 -459.8759545431
3 ^1B2 -459.8359052065
1 ^3B2 -460.1692368962
2 ^3B2 -459.8917120956
3 ^3B2 -459.8428102509
1 ^1A2 -459.8063144937
2 ^1A2 -459.8043356939
3 ^1A2 -459.7917362988
1 ^3A2 -459.8393378453
2 ^3A2 -459.8182952268
3 ^3A2 -459.8023902793
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12617.220 3186.090
Date and time (Linux) : Thu Jan 23 08:21:03 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 30 minutes 21 seconds
Total wall time used in DALTON: 53 minutes 7 seconds
Date and time (Linux) : Thu Jan 23 08:21:03 2020
Host name : nazare034.cluster
Reference in New Issue Copy Permalink