loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/BF/QZ/bf_bf-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

9563 lines
425 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:43:01 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.88051817 Isotope 1
5 : 0.00000000 0.00000000 -1.51948183 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5194818345
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.242656 0.000000 1.000000 0.000000
IC 11.242656 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44951.92 MHz ( 1.499435 cm-1)
@ Nuclear repulsion energy : 18.750000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
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 0.32725432 0.83179745 2.77457765
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.65 seconds
Total CPU time used in HERMIT: 4.97 seconds
Total wall time used in HERMIT: 1.28 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: 6 2 2 0
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
-26.384734 -7.704324 -1.728805 -0.799965 -0.393984
-0.173288
Huckel EWMO eigenvalues for symmetry : 2
-0.769184 -0.270716
Huckel EWMO eigenvalues for symmetry : 3
-0.769184 -0.270716
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:43:03 2020
Host name : nazare014.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 14
@ 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 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 1.17 seconds
WALL time used in FORMSUP is 0.63 seconds
@ 1 -123.985311314 1.95D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996294
@ MULPOP B 0.36; F -0.36;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.152753034 3.91D-01 -1.67D-01 5 1 1 0
Virial theorem: -V/T = 2.001340
@ MULPOP B 0.17; F -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.164212870 1.33D-01 -1.15D-02 5 1 1 0
Virial theorem: -V/T = 1.999428
@ MULPOP B 0.17; F -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.165662943 5.95D-02 -1.45D-03 5 1 1 0
Virial theorem: -V/T = 2.001195
@ MULPOP B 0.16; F -0.16;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.165866678 1.65D-02 -2.04D-04 5 1 1 0
Virial theorem: -V/T = 2.000424
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 6 -124.165896442 2.80D-03 -2.98D-05 5 1 1 0
Virial theorem: -V/T = 2.000531
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 7 -124.165897317 3.45D-04 -8.75D-07 5 1 1 0
Virial theorem: -V/T = 2.000538
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 8 -124.165897338 5.24D-05 -2.07D-08 5 1 1 0
Virial theorem: -V/T = 2.000538
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 9 -124.165897339 6.64D-06 -5.57D-10 5 1 1 0
Virial theorem: -V/T = 2.000538
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 10 -124.165897339 1.31D-06 -9.07D-12 5 1 1 0
Virial theorem: -V/T = 2.000538
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 11 -124.165897339 2.68D-07 4.83D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.165897338707 2.68D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.37471847 -7.71001734 -1.69551567 -0.85140075 -0.40593570
0.11713624 0.15196940 0.36095344 0.37162319 0.46557312
0.51786185 0.63237089 0.84150072 1.06636684 1.12358091
1.16524806 1.18270456 1.32007965 1.49216869 1.89199465
1.90944718 2.20076992 2.35032368 2.40885277 2.67591073
2 B1 -0.74267878 0.07749878 0.22461417 0.44548556 0.65100064
0.73399869 1.16101953 1.21294003 1.44449775 1.53158093
2.12493667 2.45810641 2.64806909 3.34138584 3.82530409
3.93319420 4.06497585 4.38625955 4.66752927 5.03896214
5.30251358
3 B2 -0.74267878 0.07749878 0.22461417 0.44548556 0.65100064
0.73399869 1.16101953 1.21294003 1.44449775 1.53158093
2.12493667 2.45810641 2.64806909 3.34138584 3.82530409
3.93319420 4.06497585 4.38625955 4.66752927 5.03896214
5.30251358
4 A2 0.37162319 1.06636684 1.18270456 1.89199465 2.40885277
3.38749640 3.58273268 3.89677252 5.03020490 5.31794096
5.63091729 11.88879926 12.15363951 14.93573409 15.58219214
31.43395395
E(LUMO) : 0.07749878 au (symmetry 3)
- E(HOMO) : -0.40593570 au (symmetry 1)
------------------------------------------
gap : 0.48343447 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.538 0.975
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.165897338707
@ Nuclear repulsion: 18.750000000000
@ Electronic energy: -142.915897338707
@ Final gradient norm: 0.000000267755
Date and time (Linux) : Wed Jan 22 09:43:04 2020
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 1.0007 -0.0129 0.0072 -0.0004 -0.1111 -0.1007
2 B :s 0.0004 0.0047 0.2163 -0.4568 0.7727 -0.6746 -0.7312
3 B :s -0.0004 -0.0071 0.0135 -0.0744 -0.0835 -3.6740 -3.2387
4 B :s -0.0000 0.0074 -0.0981 0.2226 0.1415 3.3481 4.3404
5 B :s -0.0001 -0.0014 -0.0527 0.1449 0.2151 7.1321 4.7322
6 B :pz 0.0003 0.0300 0.2175 -0.3625 -0.5569 0.2482 0.0137
7 B :pz -0.0007 -0.0177 -0.0065 -0.0249 0.0111 0.2437 -0.6716
8 B :pz 0.0003 -0.0176 -0.1061 0.2238 0.0579 -1.9325 3.1820
9 B :pz -0.0001 -0.0076 -0.0522 0.0985 0.0877 0.8345 -1.5905
10 B :dxx -0.0000 0.0001 -0.0042 0.0063 0.0059 0.1471 0.1388
11 B :dyy -0.0000 0.0001 -0.0042 0.0063 0.0059 0.1471 0.1388
12 B :dzz -0.0001 0.0000 0.0084 -0.0061 -0.0018 0.1610 0.1265
13 B :dxx -0.0000 -0.0025 -0.0016 -0.0083 -0.0173 -1.1864 -1.1236
14 B :dyy -0.0000 -0.0025 -0.0016 -0.0083 -0.0173 -1.1864 -1.1236
15 B :dzz -0.0003 -0.0035 0.0120 -0.0532 -0.0433 -1.3797 -1.0449
16 B :dxx -0.0000 -0.0004 -0.0023 -0.0057 -0.0161 -1.3166 -1.0107
17 B :dyy -0.0000 -0.0004 -0.0023 -0.0057 -0.0161 -1.3166 -1.0107
18 B :dzz 0.0000 -0.0007 0.0012 -0.0009 -0.0308 -1.4987 -0.9828
19 B :fxxz 0.0000 0.0006 -0.0013 0.0017 0.0010 0.0067 -0.0161
20 B :fyyz 0.0000 0.0006 -0.0013 0.0017 0.0010 0.0067 -0.0161
21 B :fzzz -0.0000 0.0004 0.0032 -0.0037 -0.0006 -0.0011 -0.0188
22 B :fxxz -0.0001 0.0005 0.0012 -0.0089 0.0021 0.1470 -0.3036
23 B :fyyz -0.0001 0.0005 0.0012 -0.0089 0.0021 0.1470 -0.3036
24 B :fzzz -0.0001 0.0001 0.0046 -0.0140 0.0006 0.1096 -0.3050
25 B :g500 0.0000 0.0001 -0.0002 0.0005 0.0010 0.0474 0.0473
26 B :g500 0.0000 0.0002 -0.0004 0.0010 0.0020 0.0947 0.0946
27 B :g500 -0.0000 0.0001 -0.0007 0.0032 0.0026 0.1073 0.0876
28 B :g500 0.0000 0.0001 -0.0002 0.0005 0.0010 0.0474 0.0473
29 B :g500 -0.0000 0.0001 -0.0007 0.0032 0.0026 0.1073 0.0876
30 B :g500 0.0000 0.0000 0.0007 0.0012 0.0011 0.0556 0.0397
31 F :s 1.0018 -0.0001 -0.0090 0.0000 -0.0003 0.0013 0.0050
32 F :s 0.0071 0.0021 0.9150 0.2275 -0.0923 -0.1217 0.1233
33 F :s 0.0001 -0.0008 0.0081 0.0114 -0.0007 -0.0557 -0.0386
34 F :s -0.0023 0.0023 -0.0183 0.0260 -0.0055 -0.0918 0.1073
35 F :s -0.0032 0.0036 -0.0447 0.0594 -0.0153 1.0640 -0.0178
36 F :pz -0.0051 -0.0022 -0.1025 0.8654 0.2109 -0.0615 -0.0574
37 F :pz 0.0029 0.0015 -0.0059 0.0134 0.0035 -0.0276 0.0935
38 F :pz 0.0013 -0.0075 0.0185 -0.0862 -0.0109 0.1474 -0.3925
39 F :pz 0.0012 -0.0005 0.0158 -0.0368 0.0092 -0.5000 0.2259
46 F :dxx 0.0002 -0.0003 0.0039 0.0112 0.0012 -0.0614 -0.0119
47 F :dyy 0.0002 -0.0003 0.0039 0.0112 0.0012 -0.0614 -0.0119
48 F :dzz 0.0005 0.0013 0.0081 0.0023 -0.0003 -0.0200 -0.0013
52 F :fxxz 0.0000 0.0007 -0.0013 0.0066 0.0006 -0.0201 0.0392
53 F :fyyz 0.0000 0.0007 -0.0013 0.0066 0.0006 -0.0201 0.0392
54 F :fzzz -0.0000 0.0004 -0.0025 0.0086 0.0017 -0.0250 0.0356
Orbital 8 9 10 11 12 13 14
1 B :s 0.1579 -0.0000 0.0518 0.2981 0.0187 -0.0509 -0.0000
2 B :s 0.6116 -0.0000 0.2150 0.6863 0.0401 0.0024 -0.0000
3 B :s 4.9266 -0.0000 2.1110 10.5316 1.3138 -2.4071 -0.0000
4 B :s -10.5117 -0.0000 3.2945 -18.4228 0.5198 2.8880 0.0000
5 B :s -3.9368 -0.0000 -5.3520 -8.1610 -2.3134 2.3838 0.0000
6 B :pz 0.1019 0.0000 0.3051 0.0683 0.7736 1.2764 0.0000
7 B :pz -0.9985 -0.0000 -0.8470 0.6365 2.6077 1.2888 -0.0000
8 B :pz 1.4620 -0.0000 9.3460 -3.8708 -8.3655 -6.5102 -0.0000
9 B :pz -0.7615 -0.0000 -1.2192 0.9633 0.0431 0.8592 -0.0000
10 B :dxx -0.2025 -0.1316 -0.0563 -0.4649 0.0205 0.0261 -0.3337
11 B :dyy -0.2025 0.1316 -0.0563 -0.4649 0.0205 0.0261 0.3337
12 B :dzz -0.2011 0.0000 -0.1601 -0.3527 -0.2253 0.2329 0.0000
13 B :dxx 1.6920 0.7551 0.5198 3.6499 -0.0348 -0.2857 2.3167
14 B :dyy 1.6920 -0.7551 0.5198 3.6499 -0.0348 -0.2857 -2.3167
15 B :dzz 1.2410 -0.0000 1.5183 3.1120 1.9081 -1.9341 -0.0000
16 B :dxx 1.5122 -0.6629 0.8869 2.5560 0.6867 -0.8373 -0.5588
17 B :dyy 1.5122 0.6629 0.8869 2.5560 0.6867 -0.8373 0.5588
18 B :dzz 0.1666 -0.0000 2.6164 2.8009 -0.3466 -0.1099 -0.0000
19 B :fxxz -0.0255 0.0012 -0.0100 0.0128 0.0429 0.0373 -0.0147
20 B :fyyz -0.0255 -0.0012 -0.0100 0.0128 0.0429 0.0373 0.0147
21 B :fzzz -0.0419 0.0000 0.0109 0.0200 0.0746 0.0127 0.0000
22 B :fxxz -0.3043 -0.0128 -0.5590 0.2948 1.0183 0.6466 0.1513
23 B :fyyz -0.3043 0.0128 -0.5590 0.2948 1.0183 0.6466 -0.1513
24 B :fzzz -0.5270 -0.0000 -0.2894 0.2881 1.1392 0.6129 -0.0000
25 B :g500 -0.0665 -0.0632 -0.0168 -0.1553 0.0167 -0.0053 -0.1763
26 B :g500 -0.1330 0.0000 -0.0337 -0.3105 0.0335 -0.0106 0.0000
27 B :g500 -0.1160 -0.0634 -0.0949 -0.2653 -0.1027 0.1100 -0.1740
28 B :g500 -0.0665 0.0632 -0.0168 -0.1553 0.0167 -0.0053 0.1763
29 B :g500 -0.1160 0.0634 -0.0949 -0.2653 -0.1027 0.1100 0.1740
30 B :g500 -0.0675 0.0000 -0.0527 -0.1094 -0.1066 0.1110 0.0000
31 F :s 0.0196 -0.0000 -0.0398 -0.0089 0.0230 -0.0305 -0.0000
32 F :s 0.0449 -0.0000 -0.4644 0.0819 0.0333 -0.1733 -0.0000
33 F :s -0.2748 -0.0000 0.5430 0.1036 -0.2151 0.2843 -0.0000
34 F :s -0.1665 -0.0000 0.7623 -0.1374 -0.4948 0.0314 0.0000
35 F :s 5.1713 0.0000 -10.9094 0.6942 0.3699 -0.7731 0.0000
36 F :pz 0.2097 0.0000 0.0939 -0.1748 -0.0224 0.5550 0.0000
37 F :pz 0.1862 -0.0000 -0.0258 -0.1613 -0.0148 -0.3579 -0.0000
38 F :pz -0.8085 0.0000 0.1277 0.6881 -0.1916 1.7523 0.0000
39 F :pz -1.3970 -0.0000 3.0649 -1.1578 2.4350 -1.5631 -0.0000
40 F :dxx -0.0076 -0.0008 0.0134 0.0046 -0.0091 0.0096 0.0029
41 F :dyy -0.0076 0.0008 0.0134 0.0046 -0.0091 0.0096 -0.0029
42 F :dzz -0.0070 -0.0000 0.0124 0.0019 -0.0066 0.0113 -0.0000
43 F :dxx -0.0176 -0.0022 0.0395 0.0078 -0.0211 0.0175 0.0058
44 F :dyy -0.0176 0.0022 0.0395 0.0078 -0.0211 0.0175 -0.0058
45 F :dzz -0.0280 -0.0000 0.0480 0.0078 0.0031 0.0220 -0.0000
46 F :dxx -0.2478 -0.0073 0.5860 0.0465 -0.2107 0.1706 0.0501
47 F :dyy -0.2478 0.0073 0.5860 0.0465 -0.2107 0.1706 -0.0501
48 F :dzz -0.1186 -0.0000 0.3606 0.0321 -0.3554 0.3001 -0.0000
52 F :fxxz 0.0629 0.0006 0.0187 -0.0703 0.0324 -0.1774 0.0018
53 F :fyyz 0.0629 -0.0006 0.0187 -0.0703 0.0324 -0.1774 -0.0018
54 F :fzzz 0.0519 -0.0000 0.0362 -0.0658 0.0546 -0.1890 -0.0000
57 F :g500 -0.0058 0.0000 0.0110 0.0025 -0.0021 0.0052 0.0002
59 F :g500 -0.0058 -0.0000 0.0110 0.0025 -0.0021 0.0052 -0.0002
Orbital 15
1 B :s -0.6017
2 B :s -3.4856
3 B :s -18.8552
4 B :s 41.7627
5 B :s 6.6256
6 B :pz -0.4211
7 B :pz 0.2822
8 B :pz 5.8721
9 B :pz -0.1029
10 B :dxx 0.8513
11 B :dyy 0.8513
12 B :dzz 0.5557
13 B :dxx -6.8129
14 B :dyy -6.8129
15 B :dzz -4.6056
16 B :dxx -2.8297
17 B :dyy -2.8297
18 B :dzz -1.4887
19 B :fxxz 0.0145
20 B :fyyz 0.0145
21 B :fzzz 0.0330
24 B :fzzz 0.3373
25 B :g500 0.2895
26 B :g500 0.5790
27 B :g500 0.4341
28 B :g500 0.2895
29 B :g500 0.4341
30 B :g500 0.1700
31 F :s -0.0716
33 F :s 1.0667
34 F :s 1.7929
35 F :s -16.7557
36 F :pz -0.0899
37 F :pz -0.2196
38 F :pz 1.0051
39 F :pz 3.9446
40 F :dxx 0.0308
41 F :dyy 0.0308
42 F :dzz 0.0264
43 F :dxx 0.0814
44 F :dyy 0.0814
45 F :dzz 0.0768
46 F :dxx 1.1169
47 F :dyy 1.1169
48 F :dzz 0.8815
52 F :fxxz -0.0787
53 F :fyyz -0.0787
54 F :fzzz -0.0683
55 F :g500 0.0104
56 F :g500 0.0209
57 F :g500 0.0215
58 F :g500 0.0104
59 F :g500 0.0215
60 F :g500 0.0107
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2291 -0.5551 -0.6371 0.1222 -1.2916 0.4676 -0.0182
2 B :px -0.0012 -0.2731 0.9417 -0.3093 -2.3395 1.0439 0.0274
3 B :px 0.0907 1.3692 -4.5667 1.4997 10.1929 -5.1063 -0.2080
4 B :px 0.0427 -0.9439 1.7687 -0.1720 -1.1774 -0.0192 -0.1380
5 B :dxz -0.0114 0.0158 0.0335 0.3061 0.0263 0.1244 -0.6931
6 B :dxz -0.0348 -0.0708 -0.2030 -1.8098 -0.2854 -0.8897 4.8223
7 B :dxz -0.0107 0.0210 0.1345 1.7192 -0.2055 -1.0630 -1.4800
8 B :fxxx 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053
9 B :fxyy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053
10 B :fxzz -0.0055 -0.0075 0.0252 -0.0074 -0.0563 0.0209 -0.0064
11 B :fxxx -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015
12 B :fxyy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015
13 B :fxzz -0.0115 -0.1425 0.4524 -0.0990 -1.1529 0.2925 -0.1096
14 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608
15 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608
16 B :g500 -0.0007 0.0056 0.0186 0.1528 0.0094 0.0519 -0.3805
17 F :px -0.9291 0.2663 0.1423 -0.2840 -0.0490 -0.3373 -0.3733
18 F :px 0.0066 0.0218 0.0170 -0.0194 0.1160 0.7258 0.3179
19 F :px -0.0047 -0.1087 -0.0672 0.0399 -0.5818 -3.3503 -1.4241
20 F :px 0.0052 0.1591 0.1055 -0.5620 0.6159 3.1192 1.1922
22 F :dxz 0.0036 0.0012 0.0050 -0.0042 0.0024 -0.0015 -0.0121
23 F :dxz 0.0161 -0.0046 0.0296 0.0113 -0.0501 -0.1365 -0.1381
24 F :fxxx -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046
25 F :fxyy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046
26 F :fxzz -0.0008 0.0007 0.0001 0.0015 0.0027 0.0140 0.0024
27 F :fxxx 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298
28 F :fxyy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298
29 F :fxzz -0.0032 0.0126 0.0039 -0.0126 0.0646 0.3556 0.1580
Orbital 8 9 10 11
1 B :px 0.0000 -0.0012 1.0880 -0.3541
2 B :px -0.0000 -0.1468 -2.1575 -0.0773
3 B :px 0.0000 1.5334 10.1155 -0.4682
4 B :px -0.0000 -0.0159 -1.2435 -0.1035
5 B :dxz 0.0000 -0.1516 0.1146 0.8308
6 B :dxz -0.0000 1.2321 -0.6713 -4.2671
7 B :dxz 0.0000 0.7272 0.0956 -0.2426
8 B :fxxx 0.0263 0.0145 -0.0732 -0.0088
9 B :fxyy -0.0790 0.0145 -0.0732 -0.0088
10 B :fxzz 0.0000 -0.0347 -0.0855 -0.0017
11 B :fxxx -0.2176 -0.3413 -1.4760 0.0602
12 B :fxyy 0.6527 -0.3413 -1.4760 0.0602
13 B :fxzz -0.0000 1.0959 -1.6001 -0.5063
14 B :g500 -0.0022 -0.0923 0.0533 0.3943
15 B :g500 0.0066 -0.0923 0.0533 0.3943
16 B :g500 0.0000 0.0010 0.0287 0.3298
17 F :px -0.0000 -0.2241 0.1061 0.5936
18 F :px -0.0000 0.7188 -0.2239 1.1884
19 F :px 0.0000 -3.0533 0.9282 -5.1858
20 F :px 0.0000 -1.0512 -0.1469 2.0946
21 F :dxz 0.0000 -0.0145 0.0032 -0.0010
22 F :dxz 0.0000 0.0036 -0.0067 -0.1131
23 F :dxz -0.0000 0.4465 -0.1668 -1.2112
24 F :fxxx -0.0002 0.0038 -0.0007 0.0282
25 F :fxyy 0.0005 0.0038 -0.0007 0.0282
26 F :fxzz -0.0000 0.0129 -0.0024 0.0258
27 F :fxxx -0.0003 0.2873 -0.0847 0.5835
28 F :fxyy 0.0008 0.2873 -0.0847 0.5835
29 F :fxzz -0.0000 0.2185 -0.0634 0.6164
30 F :g500 -0.0001 -0.0073 0.0037 0.0213
31 F :g500 0.0004 -0.0073 0.0037 0.0213
32 F :g500 -0.0000 -0.0061 0.0019 0.0180
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2291 -0.5551 -0.6371 0.1222 -1.2916 0.4676 -0.0182
2 B :py -0.0012 -0.2731 0.9417 -0.3093 -2.3395 1.0439 0.0274
3 B :py 0.0907 1.3692 -4.5667 1.4997 10.1929 -5.1063 -0.2080
4 B :py 0.0427 -0.9439 1.7687 -0.1720 -1.1774 -0.0192 -0.1380
5 B :dyz -0.0114 0.0158 0.0335 0.3061 0.0263 0.1244 -0.6931
6 B :dyz -0.0348 -0.0708 -0.2030 -1.8098 -0.2854 -0.8897 4.8223
7 B :dyz -0.0107 0.0210 0.1345 1.7192 -0.2055 -1.0630 -1.4800
8 B :fxxy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053
9 B :fyyy 0.0001 -0.0091 0.0225 -0.0043 -0.0538 0.0166 -0.0053
10 B :fyzz -0.0055 -0.0075 0.0252 -0.0074 -0.0563 0.0209 -0.0064
11 B :fxxy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015
12 B :fyyy -0.0033 -0.1422 0.4401 -0.1395 -1.0807 0.4742 0.0015
13 B :fyzz -0.0115 -0.1425 0.4524 -0.0990 -1.1529 0.2925 -0.1096
14 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608
15 B :g500 0.0010 0.0065 0.0164 0.1493 0.0202 0.0712 -0.3608
16 B :g500 -0.0007 0.0056 0.0186 0.1528 0.0094 0.0519 -0.3805
17 F :py -0.9291 0.2663 0.1423 -0.2840 -0.0490 -0.3373 -0.3733
18 F :py 0.0066 0.0218 0.0170 -0.0194 0.1160 0.7258 0.3179
19 F :py -0.0047 -0.1087 -0.0672 0.0399 -0.5818 -3.3503 -1.4241
20 F :py 0.0052 0.1591 0.1055 -0.5620 0.6159 3.1192 1.1922
22 F :dyz 0.0036 0.0012 0.0050 -0.0042 0.0024 -0.0015 -0.0121
23 F :dyz 0.0161 -0.0046 0.0296 0.0113 -0.0501 -0.1365 -0.1381
24 F :fxxy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046
25 F :fyyy -0.0004 0.0009 0.0002 0.0003 0.0040 0.0159 0.0046
26 F :fyzz -0.0008 0.0007 0.0001 0.0015 0.0027 0.0140 0.0024
27 F :fxxy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298
28 F :fyyy 0.0002 0.0126 0.0073 -0.0005 0.0636 0.3437 0.1298
29 F :fyzz -0.0032 0.0126 0.0039 -0.0126 0.0646 0.3556 0.1580
Orbital 8 9 10 11
1 B :py 0.0000 -0.0012 1.0880 -0.3541
2 B :py -0.0000 -0.1468 -2.1575 -0.0773
3 B :py 0.0000 1.5334 10.1155 -0.4682
4 B :py -0.0000 -0.0159 -1.2435 -0.1035
5 B :dyz 0.0000 -0.1516 0.1146 0.8308
6 B :dyz -0.0000 1.2321 -0.6713 -4.2671
7 B :dyz 0.0000 0.7272 0.0956 -0.2426
8 B :fxxy -0.0790 0.0145 -0.0732 -0.0088
9 B :fyyy 0.0263 0.0145 -0.0732 -0.0088
10 B :fyzz 0.0000 -0.0347 -0.0855 -0.0017
11 B :fxxy 0.6527 -0.3413 -1.4760 0.0602
12 B :fyyy -0.2176 -0.3413 -1.4760 0.0602
13 B :fyzz -0.0000 1.0959 -1.6001 -0.5063
14 B :g500 0.0066 -0.0923 0.0533 0.3943
15 B :g500 -0.0022 -0.0923 0.0533 0.3943
16 B :g500 0.0000 0.0010 0.0287 0.3298
17 F :py -0.0000 -0.2241 0.1061 0.5936
18 F :py 0.0000 0.7188 -0.2239 1.1884
19 F :py -0.0000 -3.0533 0.9282 -5.1858
20 F :py 0.0000 -1.0512 -0.1469 2.0946
21 F :dyz 0.0000 -0.0145 0.0032 -0.0010
22 F :dyz 0.0000 0.0036 -0.0067 -0.1131
23 F :dyz -0.0000 0.4465 -0.1668 -1.2112
24 F :fxxy 0.0005 0.0038 -0.0007 0.0282
25 F :fyyy -0.0002 0.0038 -0.0007 0.0282
26 F :fyzz 0.0000 0.0129 -0.0024 0.0258
27 F :fxxy 0.0008 0.2873 -0.0847 0.5835
28 F :fyyy -0.0003 0.2873 -0.0847 0.5835
29 F :fyzz 0.0000 0.2185 -0.0634 0.6164
30 F :g500 0.0004 -0.0073 0.0037 0.0213
31 F :g500 -0.0001 -0.0073 0.0037 0.0213
32 F :g500 -0.0000 -0.0061 0.0019 0.0180
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2632 -0.6674 -0.2517 0.1236 -1.6088 -0.0000 0.1051
2 B :dxy -1.5102 4.6333 1.7680 -0.8327 7.0357 0.0000 -0.4805
3 B :dxy 1.3257 -1.1177 -0.3524 -0.0383 -0.8537 -0.0000 -0.0098
4 B :fxyz -0.0024 -0.0293 0.1114 0.0611 -0.0313 -0.0000 -0.3938
5 B :fxyz 0.0256 0.3026 -0.9256 -0.7371 0.0372 0.0000 0.0203
6 B :g500 0.1263 -0.3526 -0.1319 0.0556 -0.7308 -0.2887 0.1415
7 B :g500 0.1263 -0.3526 -0.1319 0.0556 -0.7308 0.2887 0.1415
8 B :g500 0.1268 -0.3480 -0.1511 0.0631 -0.7368 0.0000 -0.5293
9 F :dxy 0.0016 0.0058 -0.0074 0.0027 0.0001 -0.0000 -0.0158
10 F :dxy 0.0044 0.0117 -0.0142 0.1165 -0.0057 0.0000 0.0242
11 F :dxy 0.0146 0.1002 -0.1401 1.2239 -0.0386 -0.0000 0.4866
12 F :fxyz -0.0000 -0.0030 0.0059 0.0011 -0.0009 0.0000 -0.0165
13 F :fxyz -0.0012 0.0036 -0.0294 -0.0006 0.0153 0.0000 0.2408
14 F :g500 0.0004 -0.0010 0.0016 -0.0255 0.0001 -0.0008 -0.0172
15 F :g500 0.0004 -0.0010 0.0016 -0.0255 0.0001 0.0008 -0.0172
16 F :g500 -0.0000 0.0005 0.0025 -0.0248 0.0009 -0.0000 -0.0065
Orbital 8 9 10
1 B :dxy -0.0070 0.3377 -0.0718
2 B :dxy 0.0793 5.2722 -1.6039
3 B :dxy 0.0145 -0.4989 0.0901
4 B :fxyz -1.0339 0.1136 0.3882
5 B :fxyz 0.6495 -0.0167 -0.1100
6 B :g500 -0.0572 -0.6768 0.1741
7 B :g500 -0.0572 -0.6768 0.1741
8 B :g500 0.3705 -0.5831 0.4581
9 F :dxy -0.0056 -0.0388 -0.1738
10 F :dxy -0.0331 -0.0107 -0.0144
11 F :dxy -0.2846 0.0630 0.3865
12 F :fxyz -0.0189 -0.0132 -0.0472
13 F :fxyz 0.1850 0.1831 0.6307
14 F :g500 -0.0021 -0.0256 -0.1106
15 F :g500 -0.0021 -0.0256 -0.1106
16 F :g500 -0.0162 -0.0200 -0.1069
Total CPU time used in SIRIUS : 2.64 seconds
Total wall time used in SIRIUS : 1.00 seconds
Date and time (Linux) : Wed Jan 22 09:43:04 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5877915166670107
Iter. 1: Coupled cluster CC2 energy : -124.5875747571657399
Iter. 2: Coupled cluster CC2 energy : -124.5919578529503298
Iter. 3: Coupled cluster CC2 energy : -124.5934056996235029
Iter. 4: Coupled cluster CC2 energy : -124.5933180235926443
Iter. 5: Coupled cluster CC2 energy : -124.5933178612625625
Iter. 6: Coupled cluster CC2 energy : -124.5933329097173470
Iter. 7: Coupled cluster CC2 energy : -124.5933346416075267
Iter. 8: Coupled cluster CC2 energy : -124.5933343012814873
Iter. 9: Coupled cluster CC2 energy : -124.5933343011271006
CC2 energy converged to within 0.10D-07 is -124.593334301127
Final 2-norm of the CC vector function: 3.58862870D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1658973387
Total MP2 energy: -124.5877915167
Total CC2 energy: -124.5933343011
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3322253161 9.0403107216
2 0.3627102685 9.8698484734
3 0.4796610222 13.0522403663
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.261108984993172
@@ 1 2 -124.230624032614813
@@ 1 3 -124.113673278902311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1616 %
Double Excitation Contribution : 2.8384 %
||T1||/||T2|| : 5.8507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.902847 |
| 1 1 | 2 5 | 222 | | -0.340091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075641 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.036626 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.041721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2437 %
Double Excitation Contribution : 2.7563 %
||T1||/||T2|| : 5.9397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.365972 |
| 1 1 | 2 5 | 222 | | 0.903608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.073911 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.059301 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.034704 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.034652 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.033762 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.033762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.033204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6421 %
Double Excitation Contribution : 7.3579 %
||T1||/||T2|| : 3.5483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | -0.239081 |
| 2 2 | 1 1 | 276 | | -0.581159 |
| 2 2 | 2 1 | 277 | | -0.256254 |
| 3 3 | 1 1 | 307 | | -0.581159 |
| 3 3 | 2 1 | 308 | | -0.256254 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.065242 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.062824 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.109190 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.065242 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.062824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.192501
Printed all double excitations greater than 0.054251
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2962141390 8.0603967456
2 0.3318970044 9.0313769046
3 0.4150723611 11.2946934919
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.297120162096363
@@ 1 2 -124.261437296735082
@@ 1 3 -124.178261940062697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4069 %
Double Excitation Contribution (+/-): 0.1439 % / 0.4492 %
||T1||/||T2|| : 12.9462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.928593 |
| 1 1 | 3 5 | 223 | | 0.278745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.020755 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.018811 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.015761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5282 %
Double Excitation Contribution (+/-): 0.0856 % / 0.3862 %
||T1||/||T2|| : 14.5249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.960771 |
| 1 1 | 6 5 | 226 | | 0.211669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025878 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015044 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.019036 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.014452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1690 %
Double Excitation Contribution (+/-): 0.8829 % / 0.9480 %
||T1||/||T2|| : 7.3223
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 | 276 | | 0.610285 |
| 2 2 | 2 1 | 277 | | 0.308013 |
| 3 3 | 1 1 | 307 | | 0.610285 |
| 3 3 | 2 1 | 308 | | 0.308013 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027063
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2370573645 6.4506590241
2 0.3900238718 10.6130894256
3 0.5417336714 14.7413230707
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.356276936668692
@@ 2 2 -124.203310429365885
@@ 2 3 -124.051600629773489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0704 %
Double Excitation Contribution : 2.9296 %
||T1||/||T2|| : 5.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.907295 |
| 2 1 | 2 5 | 126 | | 0.351303 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.050228 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.050474 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.037572 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8036 %
Double Excitation Contribution : 3.1964 %
||T1||/||T2|| : 5.5032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.365671 |
| 2 1 | 2 5 | 126 | | 0.890228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040301 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.085386 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.068844 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.035757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7602 %
Double Excitation Contribution : 6.2398 %
||T1||/||T2|| : 3.8764
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 | 156 | | 0.779146 |
| 2 1 | 1 4 | 94 | | 0.456929 |
| 2 1 | 2 4 | 95 | | 0.209330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.084072 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.052673 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.068502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.193660
Printed all double excitations greater than 0.049959
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284862465 3.4962886203
2 0.3779034649 10.2832763779
3 0.5218886052 14.2013113508
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.464848054585815
@@ 2 2 -124.215430836216967
@@ 2 3 -124.071445695929285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6904 %
Double Excitation Contribution (+/-): 0.0689 % / 0.2407 %
||T1||/||T2|| : 17.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.845223 |
| 2 1 | 2 5 | 126 | | 0.512929 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.014698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199690
Printed all double excitations greater than 0.011128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3353 %
Double Excitation Contribution (+/-): 0.1151 % / 0.5496 %
||T1||/||T2|| : 12.2246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.521689 |
| 2 1 | 2 5 | 126 | | 0.826354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031328 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.017711 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8401 %
Double Excitation Contribution (+/-): 0.6774 % / 1.4825 %
||T1||/||T2|| : 6.7304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.855452 |
| 2 1 | 2 4 | 95 | | -0.452489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.032360 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035870 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.034554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029393
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2370573645 6.4506590241
2 0.3900238718 10.6130894256
3 0.5417336714 14.7413230707
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.356276936668678
@@ 3 2 -124.203310429365800
@@ 3 3 -124.051600629773475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0704 %
Double Excitation Contribution : 2.9296 %
||T1||/||T2|| : 5.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.907295 |
| 3 1 | 2 5 | 126 | | 0.351303 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.050228 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.050474 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.037572 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8036 %
Double Excitation Contribution : 3.1964 %
||T1||/||T2|| : 5.5032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.365671 |
| 3 1 | 2 5 | 126 | | 0.890228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040301 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.085386 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.068844 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.035757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7602 %
Double Excitation Contribution : 6.2398 %
||T1||/||T2|| : 3.8764
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 | 172 | | 0.779146 |
| 3 1 | 1 4 | 94 | | 0.456929 |
| 3 1 | 2 4 | 95 | | 0.209330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.068502 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.084072 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.052673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.193660
Printed all double excitations greater than 0.049959
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284862465 3.4962886203
2 0.3779034649 10.2832763779
3 0.5218886052 14.2013113508
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.464848054585815
@@ 3 2 -124.215430836216868
@@ 3 3 -124.071445695929285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6904 %
Double Excitation Contribution (+/-): 0.0689 % / 0.2407 %
||T1||/||T2|| : 17.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.845223 |
| 3 1 | 2 5 | 126 | | 0.512929 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.014698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199690
Printed all double excitations greater than 0.011128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3353 %
Double Excitation Contribution (+/-): 0.1151 % / 0.5496 %
||T1||/||T2|| : 12.2246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.521689 |
| 3 1 | 2 5 | 126 | | 0.826354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031328 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.017711 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8401 %
Double Excitation Contribution (+/-): 0.6774 % / 1.4825 %
||T1||/||T2|| : 6.7304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.855452 |
| 3 1 | 2 4 | 95 | | -0.452489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034554 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.035870 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.032360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029393
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4395123132 11.9597384192
2 0.4396823081 11.9643642149
3 0.5148809780 14.0106241159
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.153821987937405
@@ 4 2 -124.153651993068749
@@ 4 3 -124.078453323084815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7504 %
Double Excitation Contribution : 6.2496 %
||T1||/||T2|| : 3.8731
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 | 112 | | -0.607561 |
| 2 3 | 2 1 | 113 | | -0.297582 |
| 3 2 | 1 1 | 81 | | 0.607561 |
| 3 2 | 2 1 | 82 | | 0.297582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.058860 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.058860 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.058860 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.058860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1743 %
Double Excitation Contribution : 6.8257 %
||T1||/||T2|| : 3.6947
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 | 112 | | 0.605919 |
| 2 3 | 2 1 | 113 | | 0.297431 |
| 3 2 | 1 1 | 81 | | 0.605919 |
| 3 2 | 2 1 | 82 | | 0.297431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.061057 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.061057 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.067255 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.067255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193054
Printed all double excitations greater than 0.052252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4542 %
Double Excitation Contribution : 4.5458 %
||T1||/||T2|| : 4.5824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.972737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.123376 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.047062 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.047062 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.075484 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.058454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042642
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4277264400 11.6390284950
2 0.4389090389 11.9433224908
3 0.5078410606 13.8190582183
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.165607861150917
@@ 4 2 -124.154425262223270
@@ 4 3 -124.085493240500909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0132 %
Double Excitation Contribution (+/-): 0.5457 % / 1.4411 %
||T1||/||T2|| : 7.0236
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 | 112 | | 0.613443 |
| 2 3 | 2 1 | 113 | | 0.303781 |
| 3 2 | 1 1 | 81 | | 0.613443 |
| 3 2 | 2 1 | 82 | | 0.303781 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.007565 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.007345 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.007345 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.007565 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.010185 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.012074 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007250 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.008093 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.016403 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.018046 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.006715 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.006904 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.008630 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.007433 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.012987 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009155 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.009806 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.009730 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.006773 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.010798 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.009708 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.025064 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.014037 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013862 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015051 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.011559 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012621 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.009814 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008562 |
| 4 1 1 1 | 14 29 4 4 | 62 194 | (-) 78544 | 0.005683 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.008174 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.009755 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012939 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.008823 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007397 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006201 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.011992 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009112 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005795 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006536 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.007709 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.009099 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.005993 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.009806 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.009730 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.006773 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.010798 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.009708 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.025064 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.014037 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015051 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012621 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008562 |
| 4 1 1 1 | 1 48 1 5 | 1 268 | (-) 88991 | 0.005683 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.008174 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.009755 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007541 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.008228 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007669 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.006249 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.006006 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006707 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013862 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005795 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.007709 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.009099 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.005993 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.010185 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.012074 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.007250 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.008093 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.016403 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.018046 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.006715 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.006904 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028190 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.015035 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017074 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.015111 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009449 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006030 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.011992 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009112 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006536 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.028190 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.015035 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017074 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.015111 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.009449 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006030 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007541 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.008228 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.007669 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.006249 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.006006 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006707 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.008630 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.007433 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.012987 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009155 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012939 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.008823 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007397 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006201 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.011559 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.009814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.005638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7574 %
Double Excitation Contribution (+/-): 0.5800 % / 1.6627 %
||T1||/||T2|| : 6.6023
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 | 112 | | 0.620939 |
| 2 3 | 2 1 | 113 | | 0.302676 |
| 3 2 | 1 1 | 81 | | -0.620939 |
| 3 2 | 2 1 | 82 | | -0.302676 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.033232 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.033232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4253 %
Double Excitation Contribution (+/-): 0.0950 % / 0.4797 %
||T1||/||T2|| : 13.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.984136 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028413 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.015665 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.018222 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.016421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015161
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5933343011271006
Iter. 1: Coupled cluster CCSD energy : -124.5891558725473516
Iter. 2: Coupled cluster CCSD energy : -124.5975342118682079
Iter. 3: Coupled cluster CCSD energy : -124.5996035869137444
Iter. 4: Coupled cluster CCSD energy : -124.5990340352460066
Iter. 5: Coupled cluster CCSD energy : -124.5990781109436796
Iter. 6: Coupled cluster CCSD energy : -124.5990609728870169
Iter. 7: Coupled cluster CCSD energy : -124.5990587932258791
Iter. 8: Coupled cluster CCSD energy : -124.5990581789522338
Iter. 9: Coupled cluster CCSD energy : -124.5990583392970876
Iter. 10: Coupled cluster CCSD energy : -124.5990581493297356
Iter. 11: Coupled cluster CCSD energy : -124.5990581744075598
Iter. 12: Coupled cluster CCSD energy : -124.5990581655480440
CCSD energy converged to within 0.10D-07 is -124.599058165548
Final 2-norm of the CC vector function: 4.33443119D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1658973387
Total RSTAR energy: -124.5933343011
Total CCSD energy: -124.5990581655
+--------------------------------------------+
! 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: 118745
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 0.3353220817 9.1245779990
2 0.3622928661 9.8584903752
3 0.4912431610 13.3674063932
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.263736083856699
@@ 1 2 -124.236765299475209
@@ 1 3 -124.107815004595210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3383 %
Double Excitation Contribution : 4.6617 %
||T1||/||T2|| : 4.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.902987 |
| 1 1 | 2 5 | 222 | | -0.318095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.088639 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069258 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.060310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7093 %
Double Excitation Contribution : 6.2907 %
||T1||/||T2|| : 3.8596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.337390 |
| 1 1 | 2 5 | 222 | | 0.892407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094426 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.067130 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.053831 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.083871 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.083871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193607
Printed all double excitations greater than 0.050162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.1589 %
Double Excitation Contribution : 61.8411 %
||T1||/||T2|| : 0.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.132995 |
| 1 1 | 3 5 | 223 | | 0.207530 |
| 2 2 | 1 1 | 276 | | -0.348539 |
| 2 2 | 2 1 | 277 | | -0.139825 |
| 3 3 | 1 1 | 307 | | -0.348539 |
| 3 3 | 2 1 | 308 | | -0.139825 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.360747 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.379110 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.360747 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.379110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.123546
Printed all double excitations greater than 0.157278
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.3014248402 8.2021871372
2 0.3371123387 9.1732933714
3 0.4204743525 11.4416891563
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.297633325344492
@@ 1 2 -124.261945826807548
@@ 1 3 -124.178583813049187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0413 %
Double Excitation Contribution (+/-): 0.1632 % / 0.7956 %
||T1||/||T2|| : 10.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.926310 |
| 1 1 | 3 5 | 223 | | 0.275963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024283 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025733 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.021019 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022310 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.024271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1539 %
Double Excitation Contribution (+/-): 0.0834 % / 0.7627 %
||T1||/||T2|| : 10.8257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.956552 |
| 1 1 | 6 5 | 226 | | 0.212722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034515 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026046 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.018767 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021046 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.021626 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019329 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.018720 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.018720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.7302 % / 1.1144 %
||T1||/||T2|| : 7.2947
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 | 276 | | 0.605264 |
| 2 2 | 2 1 | 277 | | 0.311641 |
| 3 3 | 1 1 | 307 | | 0.605264 |
| 3 3 | 2 1 | 308 | | 0.311641 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.033279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027163
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2376244557 6.4660903630
2 0.3910016140 10.6396951456
3 0.5504362189 14.9781314358
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.361433709802242
@@ 2 2 -124.208056551534796
@@ 2 3 -124.048621946638733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8908 %
Double Excitation Contribution : 5.1092 %
||T1||/||T2|| : 4.3096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.894969 |
| 2 1 | 2 5 | 126 | | 0.352949 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.072252 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081284 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.050719 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194824
Printed all double excitations greater than 0.045207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4025 %
Double Excitation Contribution : 6.5975 %
||T1||/||T2|| : 3.7626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.359300 |
| 2 1 | 2 5 | 126 | | 0.871201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.053976 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.115301 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.126122 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.076728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193290
Printed all double excitations greater than 0.051371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6848 %
Double Excitation Contribution : 14.3152 %
||T1||/||T2|| : 2.4465
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 | 156 | | 0.725884 |
| 1 2 | 2 1 | 157 | | -0.191881 |
| 2 1 | 1 4 | 94 | | 0.445054 |
| 2 1 | 2 4 | 95 | | 0.214302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.170176 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.206372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.185132
Printed all double excitations greater than 0.075671
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1335785048 3.6348560170
2 0.3812228974 10.3736027315
3 0.5322851212 14.4842149431
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.465479660721769
@@ 2 2 -124.217835268120339
@@ 2 3 -124.066773044316264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4977 %
Double Excitation Contribution (+/-): 0.0714 % / 0.4309 %
||T1||/||T2|| : 14.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.844494 |
| 2 1 | 2 5 | 126 | | 0.512190 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023276 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016655 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.015098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8361 %
Double Excitation Contribution (+/-): 0.1239 % / 1.0400 %
||T1||/||T2|| : 9.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.519640 |
| 2 1 | 2 5 | 126 | | 0.824915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.023526 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046722 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023316 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8031 %
Double Excitation Contribution (+/-): 0.5175 % / 1.6795 %
||T1||/||T2|| : 6.6722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.843222 |
| 2 1 | 2 4 | 95 | | -0.458433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | 0.007589 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.010017 |
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006787 |
| 2 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | -0.007300 |
| 2 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | 0.006261 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.008902 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.013399 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | -0.008873 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.024051 |
| 2 1 1 1 | 10 30 4 3 | 103 140 | (-) 31517 | -0.006770 |
| 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | 0.010181 |
| 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.016874 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006922 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.014885 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.009608 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.017948 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.010368 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.017255 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.021070 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.024806 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | 0.011969 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.013757 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.013702 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.016907 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | -0.010928 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.012554 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.008901 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.011358 |
| 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006822 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.019165 |
| 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.010494 |
| 2 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | 0.006584 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.012933 |
| 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | 0.009926 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.015218 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.011207 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.009071 |
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | 0.005973 |
| 2 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | 0.007379 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | 0.011635 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.014140 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.008295 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.009782 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.006970 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008848 |
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | 0.005950 |
| 2 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | 0.006828 |
| 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.008341 |
| 2 1 1 1 | 30 35 1 3 | 30 145 | (-) 32574 | 0.006116 |
| 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | 0.007157 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016318 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.010552 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.009720 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.017116 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.014397 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | -0.006163 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.016255 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.016535 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | -0.011237 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.012151 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.012878 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.013326 |
| 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.009228 |
| 2 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.006764 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.009512 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.020499 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.013240 |
| 2 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.006654 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.015427 |
| 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | -0.008889 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011515 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.007974 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.011391 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.011988 |
| 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.010317 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | 0.008641 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | 0.007743 |
| 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007967 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.014777 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.006247 |
| 1 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.007402 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.024643 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | -0.014337 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.011720 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.016997 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | -0.010023 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | 0.012357 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | -0.009670 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | 0.011703 |
| 1 1 2 1 | 51 31 1 3 | 206 141 | (-) 31846 | 0.006121 |
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.006384 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023807 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.012653 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.010265 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.007845 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.010251 |
| 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | -0.006745 |
| 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | 0.013668 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016255 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.011391 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.006163 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009608 |
| 4 3 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | 0.006584 |
| 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.009228 |
| 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007967 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.016493 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.012278 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.008443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.005929
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2376244557 6.4660903630
2 0.3910016140 10.6396951456
3 0.5504362189 14.9781314358
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.361433709802242
@@ 3 2 -124.208056551534696
@@ 3 3 -124.048621946638747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8908 %
Double Excitation Contribution : 5.1092 %
||T1||/||T2|| : 4.3096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.894969 |
| 3 1 | 2 5 | 126 | | 0.352949 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.072252 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081284 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.050719 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194824
Printed all double excitations greater than 0.045207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4025 %
Double Excitation Contribution : 6.5975 %
||T1||/||T2|| : 3.7626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.359300 |
| 3 1 | 2 5 | 126 | | 0.871201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.053976 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.115301 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.126122 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.076728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193290
Printed all double excitations greater than 0.051371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6848 %
Double Excitation Contribution : 14.3152 %
||T1||/||T2|| : 2.4465
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 | 172 | | 0.725884 |
| 1 3 | 2 1 | 173 | | -0.191881 |
| 3 1 | 1 4 | 94 | | 0.445054 |
| 3 1 | 2 4 | 95 | | 0.214302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.170176 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.206372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.185132
Printed all double excitations greater than 0.075671
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1335785048 3.6348560170
2 0.3812228974 10.3736027315
3 0.5322851212 14.4842149431
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.465479660721783
@@ 3 2 -124.217835268120240
@@ 3 3 -124.066773044316264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4977 %
Double Excitation Contribution (+/-): 0.0714 % / 0.4309 %
||T1||/||T2|| : 14.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.844494 |
| 3 1 | 2 5 | 126 | | 0.512190 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023276 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016655 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.015098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8361 %
Double Excitation Contribution (+/-): 0.1239 % / 1.0400 %
||T1||/||T2|| : 9.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.519640 |
| 3 1 | 2 5 | 126 | | 0.824915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.023526 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.046722 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023316 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.031040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8031 %
Double Excitation Contribution (+/-): 0.5175 % / 1.6795 %
||T1||/||T2|| : 6.6722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.843222 |
| 3 1 | 2 4 | 95 | | -0.458433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | 0.007589 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.010017 |
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006787 |
| 3 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | -0.007300 |
| 3 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | 0.006261 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.008902 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.013399 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | -0.008873 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.024051 |
| 3 1 1 1 | 10 30 4 3 | 103 140 | (-) 31517 | -0.006770 |
| 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | 0.010181 |
| 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.016874 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006922 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.014885 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.009608 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.017948 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.010368 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.017255 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.024643 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.014337 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.011720 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.016997 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | -0.010023 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.012357 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.009670 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.011703 |
| 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006745 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.019165 |
| 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.010494 |
| 3 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | -0.006584 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.012933 |
| 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | 0.009926 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.014140 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.009782 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008848 |
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | 0.005950 |
| 3 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | 0.006828 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.015218 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.011207 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.009071 |
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | 0.005973 |
| 3 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | 0.007379 |
| 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.008341 |
| 3 1 1 1 | 30 35 1 3 | 30 145 | (-) 32574 | 0.006116 |
| 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | 0.007157 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016318 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.010552 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.009720 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.017116 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | 0.014397 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.006163 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.016255 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.016535 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | -0.011237 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.012151 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.012878 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.013326 |
| 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.009228 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.020499 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.013240 |
| 3 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.006654 |
| 3 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.006764 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.015427 |
| 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | -0.008889 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011515 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.007974 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.011391 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.011988 |
| 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.010317 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | 0.008641 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | 0.007743 |
| 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007967 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.014777 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.006247 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.010251 |
| 4 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.007402 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.024806 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | -0.013757 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.016907 |
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.012554 |
| 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | 0.011358 |
| 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | -0.006822 |
| 1 1 3 1 | 35 31 1 3 | 206 141 | (-) 31846 | 0.006121 |
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.006384 |
| 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | 0.013668 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023807 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.012653 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.010265 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.007845 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016255 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.011391 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.006163 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009608 |
| 4 2 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | 0.006584 |
| 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | 0.010928 |
| 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.008901 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.009512 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.016493 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.012278 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | -0.011635 |
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.008295 |
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.006970 |
| 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.009228 |
| 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | -0.007967 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.021070 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | -0.011969 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.013702 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.008443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.005929
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.4203358995 11.4379216582
2 0.4493273388 12.2268188521
3 0.4634985585 12.6124373561
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.178722266060575
@@ 4 2 -124.149730826748979
@@ 4 3 -124.135559607047213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8400 %
Double Excitation Contribution : 56.1600 %
||T1||/||T2|| : 0.8835
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 | 112 | | 0.336900 |
| 2 3 | 2 1 | 113 | | 0.173729 |
| 3 2 | 1 1 | 81 | | 0.336900 |
| 3 2 | 2 1 | 82 | | 0.173729 |
| 4 1 | 1 5 | 65 | | -0.365542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.533984 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.320787 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.320787 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.154848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.132424
Printed all double excitations greater than 0.149880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7667 %
Double Excitation Contribution : 6.2333 %
||T1||/||T2|| : 3.8785
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 | 112 | | -0.603229 |
| 2 3 | 2 1 | 113 | | -0.301768 |
| 3 2 | 1 1 | 81 | | 0.603229 |
| 3 2 | 2 1 | 82 | | 0.301768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.016334 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.016334 |
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.010895 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.024639 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.013437 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.016645 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.011207 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.010895 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.024639 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.013437 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.016645 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.011207 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.024639 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.016645 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.013437 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.011207 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.010895 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024639 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.016645 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.013437 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.011207 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.010895 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.016723 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.011009 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.017513 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.012595 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.028945 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.011634 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.028047 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.010124 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.021872 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016723 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.028848 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.011593 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.021897 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.045939 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.025806 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026956 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.021241 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.017115 |
| 4 1 1 1 | 14 29 4 4 | 62 194 | 78544 | -0.010349 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.016657 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.023599 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016119 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015374 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.012392 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.011040 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.023791 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016119 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.012859 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.011417 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.016041 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.011001 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016723 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.028848 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.011593 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.021897 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.045939 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.025806 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026956 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.021241 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.017115 |
| 4 1 1 1 | 1 48 1 5 | 1 268 | 88991 | 0.010349 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.016657 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.028921 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.014129 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.011009 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.019179 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.011364 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.011417 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.010608 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.016041 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.011001 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.010608 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.017513 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.012595 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.028945 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.011634 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.045939 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.025999 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.032015 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.027744 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.020189 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.011240 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | 0.011613 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.023791 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016119 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012859 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.016723 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.011009 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.045939 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.025999 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.032015 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.027744 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.020189 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.011240 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | -0.011613 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.028921 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.014129 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.011009 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.019179 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.011364 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.028047 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.010124 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.021872 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.023599 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016119 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015374 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.012392 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.011040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193666
Printed all double excitations greater than 0.009987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6615 %
Double Excitation Contribution : 26.3385 %
||T1||/||T2|| : 1.6723
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 | 112 | | 0.476736 |
| 2 3 | 2 1 | 113 | | 0.234024 |
| 3 2 | 1 1 | 81 | | 0.476736 |
| 3 2 | 2 1 | 82 | | 0.234024 |
| 4 1 | 1 5 | 65 | | 0.389121 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.345760 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.202082 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.202082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.171653
Printed all double excitations greater than 0.102642
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.4192003478 11.4070217252
2 0.4353961875 11.8477329407
3 0.4668441120 12.7034744985
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.179857817738494
@@ 4 2 -124.163661978082416
@@ 4 3 -124.132214053522560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3815 %
Double Excitation Contribution (+/-): 0.7023 % / 30.9163 %
||T1||/||T2|| : 1.4706
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 | 112 | | 0.514615 |
| 2 3 | 2 1 | 113 | | 0.260756 |
| 3 2 | 1 1 | 81 | | -0.514615 |
| 3 2 | 2 1 | 82 | | -0.260756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.388984 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.241128 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.241128 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.124539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.165386
Printed all double excitations greater than 0.112461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0479 %
Double Excitation Contribution (+/-): 0.4833 % / 1.4688 %
||T1||/||T2|| : 7.0871
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 | 112 | | 0.608456 |
| 2 3 | 2 1 | 113 | | 0.308186 |
| 3 2 | 1 1 | 81 | | 0.608456 |
| 3 2 | 2 1 | 82 | | 0.308186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005820 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005820 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.005731 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.007417 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.011621 |
| 4 2 2 1 | 6 1 1 5 | 161 125 | (-) 28185 | 0.005652 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006307 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005613 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.007846 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.011447 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.006559 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007663 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.011447 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007663 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.006559 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.005731 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005613 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.007417 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.011621 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.007846 |
| 3 1 1 2 | 1 22 5 1 | 125 177 | (-) 39901 | -0.005652 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006307 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.005601 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006290 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008959 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006544 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011712 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.014843 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.005937 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.013480 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.014609 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007953 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.015583 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.011241 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.008082 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.013383 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.014698 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.008553 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.005726 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.012190 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.011162 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017761 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.010487 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008776 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.012679 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.007707 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010391 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.006839 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008222 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.006240 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.008704 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011182 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.007219 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007626 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006273 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009478 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.007179 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006160 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.005886 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008157 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.005595 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.008082 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.013383 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.014698 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008553 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.005726 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.012190 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.011162 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017761 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.010487 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.012679 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010391 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008222 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.006240 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.008704 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.011759 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.014963 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009639 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.007412 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.008611 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.009896 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007176 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005951 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008776 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.005886 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008157 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.005595 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006290 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.008959 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006544 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.011712 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.014843 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.005937 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.022281 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.012289 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015964 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.014187 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010222 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.005768 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | 0.006009 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009478 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.007179 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006160 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.005601 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.022281 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.012289 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015964 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.014187 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010222 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.005768 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.006009 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.011759 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.014963 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009639 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.007412 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.008611 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.009896 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007176 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005951 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.013480 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.014609 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007953 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.015583 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.011241 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011182 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.007219 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007626 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006273 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.007707 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.005589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7030 %
Double Excitation Contribution (+/-): 0.5179 % / 15.7792 %
||T1||/||T2|| : 2.2663
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 | 112 | | 0.570013 |
| 2 3 | 2 1 | 113 | | 0.282052 |
| 3 2 | 1 1 | 81 | | -0.570013 |
| 3 2 | 2 1 | 82 | | -0.282052 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.271460 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.165949 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.165949 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.083381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.182979
Printed all double excitations greater than 0.080739
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5990581655480440
Iter. 1: Coupled cluster CC3 energy : -124.6132509807571012
Iter. 2: Coupled cluster CC3 energy : -124.6127963294841265
Iter. 3: Coupled cluster CC3 energy : -124.6133952459645400
Iter. 4: Coupled cluster CC3 energy : -124.6135997322160591
Iter. 5: Coupled cluster CC3 energy : -124.6135741580629031
Iter. 6: Coupled cluster CC3 energy : -124.6135723989584534
Iter. 7: Coupled cluster CC3 energy : -124.6135739294139881
Iter. 8: Coupled cluster CC3 energy : -124.6135734862492086
Iter. 9: Coupled cluster CC3 energy : -124.6135734754898863
Iter. 10: Coupled cluster CC3 energy : -124.6135734779919346
CC3 energy converged to within 0.10D-07 is -124.613573477992
Final 2-norm of the CC vector function: 9.05456706D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1658973387
Total RSTAR energy: -124.5990581655
Total CC3 energy: -124.6135734780
+--------------------------------------------+
! 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: 118745
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= 0.491243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3272389627 8.9046251415
2 0.3577573893 9.7350737748
3 0.4592501966 12.4968335486
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.286334515330083
@@ 1 2 -124.255816088670585
@@ 1 3 -124.154323281377671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0772 %
Double Excitation Contribution : 5.9228 %
||T1||/||T2|| : 3.9855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.896998 |
| 1 1 | 2 5 | 222 | | -0.319295 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.097108 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070596 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066632 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057038 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0243 %
Double Excitation Contribution : 7.9757 %
||T1||/||T2|| : 3.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.315626 |
| 1 1 | 2 5 | 222 | | 0.890939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.099021 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069662 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.104197 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.104197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8805 %
Double Excitation Contribution : 82.1195 %
||T1||/||T2|| : 0.4666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.099398 |
| 1 1 | 2 5 | 222 | | 0.184950 |
| 1 1 | 3 5 | 223 | | 0.199293 |
| 2 2 | 1 1 | 276 | | -0.181724 |
| 3 3 | 1 1 | 307 | | -0.181724 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.425119 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.435655 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.425119 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.435655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.084571
Printed all double excitations greater than 0.181240
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= 0.459250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327414 8.909383
2 0.357850 9.737595
3 0.459615 12.506752
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= 0.459615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327412 8.909342
2 0.357849 9.737572
3 0.459611 12.506661
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.153962115894572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0966 %
Double Excitation Contribution : 5.9034 %
||T1||/||T2|| : 3.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.897077 |
| 1 1 | 2 5 | 222 | | -0.319323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.096989 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070592 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066564 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056818 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194007
Printed all double excitations greater than 0.048594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0451 %
Double Excitation Contribution : 7.9549 %
||T1||/||T2|| : 3.4016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.315961 |
| 1 1 | 2 5 | 222 | | 0.890932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098942 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069616 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.103995 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.103995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.191880
Printed all double excitations greater than 0.056409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0349 %
Double Excitation Contribution : 81.9651 %
||T1||/||T2|| : 0.4691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.099221 |
| 1 1 | 2 5 | 222 | | 0.184672 |
| 1 1 | 3 5 | 223 | | 0.199829 |
| 2 2 | 1 1 | 276 | | -0.183314 |
| 3 3 | 1 1 | 307 | | -0.183314 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.424591 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.435377 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.424591 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.435377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.084935
Printed all double excitations greater than 0.181069
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= 0.357849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327930 8.923419
2 0.358125 9.745090
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= 0.358125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327929 8.923390
2 0.358125 9.745074
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.255448579508538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1537 %
Double Excitation Contribution : 5.8463 %
||T1||/||T2|| : 4.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.897300 |
| 1 1 | 2 5 | 222 | | -0.319407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.096643 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070598 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066363 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056164 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1048 %
Double Excitation Contribution : 7.8952 %
||T1||/||T2|| : 3.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.316915 |
| 1 1 | 2 5 | 222 | | 0.890910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098764 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069504 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.103409 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.103409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056197
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328072 8.927306
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328072 8.927292
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.285501522677038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1696 %
Double Excitation Contribution : 5.8304 %
||T1||/||T2|| : 4.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.897378 |
| 1 1 | 2 5 | 222 | | -0.319397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.096540 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070598 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.066301 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055987 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194082
Printed all double excitations greater than 0.048293
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.420474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2951513664 8.0314772307
2 0.3340972188 9.0912477848
3 0.4171800824 11.3520475076
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.318422111610460
@@ 1 2 -124.279476259173350
@@ 1 3 -124.196393395567441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7451 %
Double Excitation Contribution (+/-): 0.2296 % / 1.0253 %
||T1||/||T2|| : 8.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.925253 |
| 1 1 | 3 5 | 223 | | 0.266672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026470 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027384 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022895 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025077 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024754 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9722 %
Double Excitation Contribution (+/-): 0.1143 % / 0.9135 %
||T1||/||T2|| : 9.8128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.952874 |
| 1 1 | 6 5 | 226 | | 0.209845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036603 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026359 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021425 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.022042 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.021111 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.021111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1039 %
Double Excitation Contribution (+/-): 1.2934 % / 1.6027 %
||T1||/||T2|| : 5.7904
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 | 276 | | 0.600347 |
| 2 2 | 2 1 | 277 | | 0.313179 |
| 3 3 | 1 1 | 307 | | 0.600347 |
| 3 3 | 2 1 | 308 | | 0.313179 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.051879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034036
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= 0.417180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295161 8.031731
2 0.334102 9.091380
3 0.417184 11.352167
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 -124.196388993518539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7451 %
Double Excitation Contribution (+/-): 0.2297 % / 1.0252 %
||T1||/||T2|| : 8.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.925257 |
| 1 1 | 3 5 | 223 | | 0.266671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026469 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027384 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022895 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025077 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024753 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9721 %
Double Excitation Contribution (+/-): 0.1143 % / 0.9135 %
||T1||/||T2|| : 9.8127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.952879 |
| 1 1 | 6 5 | 226 | | 0.209846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036604 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026359 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021425 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.022042 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.021111 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.021111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1054 %
Double Excitation Contribution (+/-): 1.2925 % / 1.6021 %
||T1||/||T2|| : 5.7920
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 | 276 | | 0.600354 |
| 2 2 | 2 1 | 277 | | 0.313183 |
| 3 3 | 1 1 | 307 | | 0.600354 |
| 3 3 | 2 1 | 308 | | 0.313183 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.051845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034027
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= 0.334102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295513 8.041324
2 0.334298 9.096722
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= 0.334298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295513 8.041310
2 0.334298 9.096715
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.279275349370835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7563 %
Double Excitation Contribution (+/-): 0.2271 % / 1.0166 %
||T1||/||T2|| : 8.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.925344 |
| 1 1 | 3 5 | 223 | | 0.266981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026376 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027344 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022885 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025070 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024522 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9780 %
Double Excitation Contribution (+/-): 0.1132 % / 0.9088 %
||T1||/||T2|| : 9.8413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.953061 |
| 1 1 | 6 5 | 226 | | 0.209950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036536 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026364 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021398 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.022031 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.021056 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.021056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020218
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295670 8.045584
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295669 8.045573
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 -124.317904105820602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7613 %
Double Excitation Contribution (+/-): 0.2260 % / 1.0127 %
||T1||/||T2|| : 8.9293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.925331 |
| 1 1 | 3 5 | 223 | | 0.267156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026336 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027310 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.022875 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025060 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024422 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022259
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.550436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347364430 6.3875035398
2 0.3859693682 10.5027607706
3 0.5370935634 14.6150593112
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.378837034945164
@@ 2 2 -124.227604109819652
@@ 2 3 -124.076479914562810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0360 %
Double Excitation Contribution : 5.9640 %
||T1||/||T2|| : 3.9708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895549 |
| 2 1 | 2 5 | 126 | | 0.340725 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.080737 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.087028 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.052876 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193944
Printed all double excitations greater than 0.048843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8663 %
Double Excitation Contribution : 8.1337 %
||T1||/||T2|| : 3.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.343417 |
| 2 1 | 2 5 | 126 | | 0.869151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057212 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.129351 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.140450 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.081478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191694
Printed all double excitations greater than 0.057039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4958 %
Double Excitation Contribution : 37.5042 %
||T1||/||T2|| : 1.2909
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 | 156 | | 0.442780 |
| 2 1 | 1 4 | 94 | | 0.517479 |
| 2 1 | 2 4 | 95 | | 0.261127 |
| 2 1 | 3 5 | 127 | | 0.215992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.283460 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.355079 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.136673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8965
Printed all single excitations greater than 0.158109
Printed all double excitations greater than 0.122481
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= 0.537094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234776 6.388592
2 0.386017 10.504047
3 0.537205 14.618088
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= 0.537205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234776 6.388584
2 0.386016 10.504038
3 0.537204 14.618067
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.076369380236045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0401 %
Double Excitation Contribution : 5.9599 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895540 |
| 2 1 | 2 5 | 126 | | 0.340793 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.080676 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.087005 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.052869 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8732 %
Double Excitation Contribution : 8.1268 %
||T1||/||T2|| : 3.3623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.343518 |
| 2 1 | 2 5 | 126 | | 0.869149 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057201 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.129260 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.140424 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.081468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191701
Printed all double excitations greater than 0.057015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6691 %
Double Excitation Contribution : 37.3309 %
||T1||/||T2|| : 1.2957
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 | 156 | | 0.444141 |
| 2 1 | 1 4 | 94 | | 0.517857 |
| 2 1 | 2 4 | 95 | | 0.261278 |
| 2 1 | 3 5 | 127 | | 0.215750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.282736 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.354120 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.136278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8968
Printed all single excitations greater than 0.158328
Printed all double excitations greater than 0.122198
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= 0.386016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235201 6.400151
2 0.386515 10.517603
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= 0.386515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235200 6.400120
2 0.386514 10.517567
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.227059976165606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0894 %
Double Excitation Contribution : 5.9106 %
||T1||/||T2|| : 3.9898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895474 |
| 2 1 | 2 5 | 126 | | 0.341591 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.080208 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.086761 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.052737 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193999
Printed all double excitations greater than 0.048623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9683 %
Double Excitation Contribution : 8.0317 %
||T1||/||T2|| : 3.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.344634 |
| 2 1 | 2 5 | 126 | | 0.869206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057057 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.128389 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.139669 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.081268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191800
Printed all double excitations greater than 0.056681
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235575 6.410317
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235574 6.410296
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.377999423931783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1322 %
Double Excitation Contribution : 5.8678 %
||T1||/||T2|| : 4.0053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.895449 |
| 2 1 | 2 5 | 126 | | 0.342207 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079808 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.086547 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.052627 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048447
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.532285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1337505571 3.6395377972
2 0.3762301744 10.2377438281
3 0.5216094036 14.1937138880
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.479822920902848
@@ 2 2 -124.237343303552038
@@ 2 3 -124.091964074422975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3778 %
Double Excitation Contribution (+/-): 0.0907 % / 0.5315 %
||T1||/||T2|| : 12.6382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.847952 |
| 2 1 | 2 5 | 126 | | 0.506091 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026229 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018195 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5320 %
Double Excitation Contribution (+/-): 0.1800 % / 1.2880 %
||T1||/||T2|| : 8.1928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.510924 |
| 2 1 | 2 5 | 126 | | 0.829081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.032815 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050913 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9293 %
Double Excitation Contribution (+/-): 1.6933 % / 5.3774 %
||T1||/||T2|| : 3.6253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.825428 |
| 2 1 | 2 4 | 95 | | -0.453754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.069364 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.083040 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.096540 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.058710 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.054046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192800
Printed all double excitations greater than 0.053181
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= 0.521609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133765 3.639922
2 0.376253 10.238371
3 0.521703 14.196256
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.091870643821920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3780 %
Double Excitation Contribution (+/-): 0.0907 % / 0.5313 %
||T1||/||T2|| : 12.6401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.847937 |
| 2 1 | 2 5 | 126 | | 0.506115 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026230 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018197 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5321 %
Double Excitation Contribution (+/-): 0.1799 % / 1.2880 %
||T1||/||T2|| : 8.1930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.510964 |
| 2 1 | 2 5 | 126 | | 0.829058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.032815 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050915 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0388 %
Double Excitation Contribution (+/-): 1.6652 % / 5.2959 %
||T1||/||T2|| : 3.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.825865 |
| 2 1 | 2 4 | 95 | | -0.454012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.068283 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.082022 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.095082 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | -0.057900 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.053206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192913
Printed all double excitations greater than 0.052768
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= 0.376253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133990 3.646067
2 0.376761 10.252197
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= 0.376761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133990 3.646053
2 0.376760 10.252172
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.236813088987873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3843 %
Double Excitation Contribution (+/-): 0.0897 % / 0.5261 %
||T1||/||T2|| : 12.7045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.847719 |
| 2 1 | 2 5 | 126 | | 0.506505 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026095 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018146 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5530 %
Double Excitation Contribution (+/-): 0.1759 % / 1.2711 %
||T1||/||T2|| : 8.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.511661 |
| 2 1 | 2 5 | 126 | | 0.828721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.032163 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050720 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024059
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134311 3.654790
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134311 3.654783
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 -124.479262682302590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3928 %
Double Excitation Contribution (+/-): 0.0883 % / 0.5189 %
||T1||/||T2|| : 12.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.847427 |
| 2 1 | 2 5 | 126 | | 0.507027 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025912 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018075 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015584
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.550436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347364430 6.3875035398
2 0.3859693682 10.5027607706
3 0.5370935634 14.6150593112
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.378837034945164
@@ 3 2 -124.227604109819481
@@ 3 3 -124.076479914562825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0360 %
Double Excitation Contribution : 5.9640 %
||T1||/||T2|| : 3.9708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895549 |
| 3 1 | 2 5 | 126 | | 0.340725 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.080737 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.087028 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.052876 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193944
Printed all double excitations greater than 0.048843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8663 %
Double Excitation Contribution : 8.1337 %
||T1||/||T2|| : 3.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.343417 |
| 3 1 | 2 5 | 126 | | 0.869151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057212 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.129351 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.140450 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.081478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191694
Printed all double excitations greater than 0.057039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4958 %
Double Excitation Contribution : 37.5042 %
||T1||/||T2|| : 1.2909
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 | 172 | | 0.442780 |
| 3 1 | 1 4 | 94 | | 0.517479 |
| 3 1 | 2 4 | 95 | | 0.261127 |
| 3 1 | 3 5 | 127 | | 0.215992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.283460 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.355079 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.136673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8965
Printed all single excitations greater than 0.158109
Printed all double excitations greater than 0.122481
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= 0.537094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234776 6.388592
2 0.386017 10.504047
3 0.537205 14.618088
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= 0.537205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234776 6.388584
2 0.386016 10.504038
3 0.537204 14.618067
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.076369380236045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0401 %
Double Excitation Contribution : 5.9599 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895540 |
| 3 1 | 2 5 | 126 | | 0.340793 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.080676 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.087005 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.052869 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8732 %
Double Excitation Contribution : 8.1268 %
||T1||/||T2|| : 3.3623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.343518 |
| 3 1 | 2 5 | 126 | | 0.869149 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057201 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.129260 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.140424 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.081468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191701
Printed all double excitations greater than 0.057015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6691 %
Double Excitation Contribution : 37.3309 %
||T1||/||T2|| : 1.2957
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 | 172 | | 0.444141 |
| 3 1 | 1 4 | 94 | | 0.517857 |
| 3 1 | 2 4 | 95 | | 0.261278 |
| 3 1 | 3 5 | 127 | | 0.215750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.282736 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.354120 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.136278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8968
Printed all single excitations greater than 0.158328
Printed all double excitations greater than 0.122198
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= 0.386016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235201 6.400151
2 0.386515 10.517603
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= 0.386515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235200 6.400120
2 0.386514 10.517567
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.227059976165449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0894 %
Double Excitation Contribution : 5.9106 %
||T1||/||T2|| : 3.9898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895474 |
| 3 1 | 2 5 | 126 | | 0.341591 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.080208 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.086761 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.052737 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193999
Printed all double excitations greater than 0.048623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9683 %
Double Excitation Contribution : 8.0317 %
||T1||/||T2|| : 3.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.344634 |
| 3 1 | 2 5 | 126 | | 0.869206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057057 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.128389 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.139669 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.081268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.191800
Printed all double excitations greater than 0.056681
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235575 6.410317
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235574 6.410296
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.377999423931783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1322 %
Double Excitation Contribution : 5.8678 %
||T1||/||T2|| : 4.0053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.895449 |
| 3 1 | 2 5 | 126 | | 0.342207 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079808 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.086547 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.052627 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.052627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048447
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.532285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1337505571 3.6395377972
2 0.3762301744 10.2377438281
3 0.5216094036 14.1937138880
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.479822920902848
@@ 3 2 -124.237343303551867
@@ 3 3 -124.091964074422961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3778 %
Double Excitation Contribution (+/-): 0.0907 % / 0.5315 %
||T1||/||T2|| : 12.6382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.847952 |
| 3 1 | 2 5 | 126 | | 0.506091 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026229 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018195 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5320 %
Double Excitation Contribution (+/-): 0.1800 % / 1.2880 %
||T1||/||T2|| : 8.1928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.510924 |
| 3 1 | 2 5 | 126 | | 0.829081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.032815 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050913 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9293 %
Double Excitation Contribution (+/-): 1.6933 % / 5.3774 %
||T1||/||T2|| : 3.6253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.825428 |
| 3 1 | 2 4 | 95 | | -0.453754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.083040 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.069364 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.096540 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.058710 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.054046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192800
Printed all double excitations greater than 0.053181
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= 0.521609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133765 3.639922
2 0.376253 10.238371
3 0.521703 14.196256
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.091870643821906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3780 %
Double Excitation Contribution (+/-): 0.0907 % / 0.5313 %
||T1||/||T2|| : 12.6401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.847937 |
| 3 1 | 2 5 | 126 | | 0.506115 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026230 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018197 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5321 %
Double Excitation Contribution (+/-): 0.1799 % / 1.2880 %
||T1||/||T2|| : 8.1930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.510964 |
| 3 1 | 2 5 | 126 | | 0.829058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.032815 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050915 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0388 %
Double Excitation Contribution (+/-): 1.6652 % / 5.2959 %
||T1||/||T2|| : 3.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.825865 |
| 3 1 | 2 4 | 95 | | -0.454012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.082022 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.068283 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.095082 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | -0.057900 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.053206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192913
Printed all double excitations greater than 0.052768
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= 0.376253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133990 3.646067
2 0.376761 10.252197
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= 0.376761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133990 3.646053
2 0.376760 10.252172
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.236813088987716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3843 %
Double Excitation Contribution (+/-): 0.0897 % / 0.5261 %
||T1||/||T2|| : 12.7045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.847719 |
| 3 1 | 2 5 | 126 | | 0.506505 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026095 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018146 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5530 %
Double Excitation Contribution (+/-): 0.1759 % / 1.2711 %
||T1||/||T2|| : 8.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.511661 |
| 3 1 | 2 5 | 126 | | 0.828721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.032163 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.050720 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024059
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134311 3.654790
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134311 3.654783
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 -124.479262682302590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3928 %
Double Excitation Contribution (+/-): 0.0883 % / 0.5189 %
||T1||/||T2|| : 12.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.847427 |
| 3 1 | 2 5 | 126 | | 0.507027 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025912 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018075 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015584
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.463499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3935978928 10.7103434843
2 0.4423951497 12.0381843907
3 0.4509080051 12.2698309709
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.219975585225725
@@ 4 2 -124.171178328305544
@@ 4 3 -124.162665472861789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5268 %
Double Excitation Contribution : 75.4732 %
||T1||/||T2|| : 0.5701
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 | 112 | | 0.218334 |
| 2 3 | 2 1 | 113 | | 0.115209 |
| 3 2 | 1 1 | 81 | | 0.218334 |
| 3 2 | 2 1 | 82 | | 0.115209 |
| 4 1 | 1 5 | 65 | | -0.331105 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.629572 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.373565 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.373565 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.179052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.099049
Printed all double excitations greater than 0.173751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1283 %
Double Excitation Contribution : 9.8717 %
||T1||/||T2|| : 3.0216
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 | 112 | | -0.588615 |
| 2 3 | 2 1 | 113 | | -0.301503 |
| 3 2 | 1 1 | 81 | | 0.588615 |
| 3 2 | 2 1 | 82 | | 0.301503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065997 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.065997 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.065997 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.189872
Printed all double excitations greater than 0.062839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4606 %
Double Excitation Contribution : 19.5394 %
||T1||/||T2|| : 2.0293
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 | 112 | | 0.539983 |
| 2 3 | 2 1 | 113 | | 0.275065 |
| 3 2 | 1 1 | 81 | | 0.539983 |
| 3 2 | 2 1 | 82 | | 0.275065 |
| 4 1 | 1 5 | 65 | | 0.218328 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.242735 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.138696 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.138696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.179400
Printed all double excitations greater than 0.088407
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= 0.450908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393726 10.713821
2 0.442434 12.039245
3 0.450957 12.271159
Converged root to diff. -0.000049 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.162616663833603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5735 %
Double Excitation Contribution : 75.4265 %
||T1||/||T2|| : 0.5708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.218658 |
| 2 3 | 2 1 | 113 | | 0.115381 |
| 3 2 | 1 1 | 81 | | 0.218658 |
| 3 2 | 2 1 | 82 | | 0.115381 |
| 4 1 | 1 5 | 65 | | -0.331246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.629323 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.373482 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.373482 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.179030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.099143
Printed all double excitations greater than 0.173697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1506 %
Double Excitation Contribution : 9.8494 %
||T1||/||T2|| : 3.0254
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 | 112 | | -0.588698 |
| 2 3 | 2 1 | 113 | | -0.301526 |
| 3 2 | 1 1 | 81 | | 0.588698 |
| 3 2 | 2 1 | 82 | | 0.301526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065858 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.065858 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.065858 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.189895
Printed all double excitations greater than 0.062767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4572 %
Double Excitation Contribution : 19.5428 %
||T1||/||T2|| : 2.0290
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 | 112 | | 0.539924 |
| 2 3 | 2 1 | 113 | | 0.275025 |
| 3 2 | 1 1 | 81 | | 0.539924 |
| 3 2 | 2 1 | 82 | | 0.275025 |
| 4 1 | 1 5 | 65 | | 0.218644 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.243018 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.138893 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.138893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.179396
Printed all double excitations greater than 0.088414
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= 0.442434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393812 10.716170
2 0.442461 12.039987
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.171112091583595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6037 %
Double Excitation Contribution : 75.3963 %
||T1||/||T2|| : 0.5712
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 | 112 | | 0.218771 |
| 2 3 | 2 1 | 113 | | 0.115438 |
| 3 2 | 1 1 | 81 | | 0.218771 |
| 3 2 | 2 1 | 82 | | 0.115438 |
| 4 1 | 1 5 | 65 | | -0.331500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.629170 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.373432 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.373432 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.179039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.099204
Printed all double excitations greater than 0.173662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1674 %
Double Excitation Contribution : 9.8326 %
||T1||/||T2|| : 3.0283
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 | 112 | | -0.588761 |
| 2 3 | 2 1 | 113 | | -0.301535 |
| 3 2 | 1 1 | 81 | | 0.588761 |
| 3 2 | 2 1 | 82 | | 0.301535 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065764 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.065764 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.065764 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.189913
Printed all double excitations greater than 0.062714
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394291 10.729214
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394287 10.729091
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.219286620837622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8147 %
Double Excitation Contribution : 75.1853 %
||T1||/||T2|| : 0.5745
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 | 112 | | 0.220055 |
| 2 3 | 2 1 | 113 | | 0.116108 |
| 3 2 | 1 1 | 81 | | 0.220055 |
| 3 2 | 2 1 | 82 | | 0.116108 |
| 4 1 | 1 5 | 65 | | -0.332440 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.628094 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.373011 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.373011 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.178943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.099629
Printed all double excitations greater than 0.173419
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.466844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3850498781 10.4777401721
2 0.4303139420 11.7094380067
3 0.4496931110 12.2367720205
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.228523599924173
@@ 4 2 -124.183259535991368
@@ 4 3 -124.163880366974752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9998 %
Double Excitation Contribution (+/-): 1.4590 % / 66.5413 %
||T1||/||T2|| : 0.6860
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 | 112 | | 0.350803 |
| 2 3 | 2 1 | 113 | | 0.181356 |
| 3 2 | 1 1 | 81 | | -0.350803 |
| 3 2 | 2 1 | 82 | | -0.181356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.576914 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.355886 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.355886 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.186759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.113137
Printed all double excitations greater than 0.164924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8789 %
Double Excitation Contribution (+/-): 0.7487 % / 2.3723 %
||T1||/||T2|| : 5.5714
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 | 112 | | 0.601989 |
| 2 3 | 2 1 | 113 | | 0.310369 |
| 3 2 | 1 1 | 81 | | 0.601989 |
| 3 2 | 2 1 | 82 | | 0.310369 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.008048 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.009238 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014549 |
| 4 2 2 1 | 6 1 1 5 | 161 125 | (-) 28185 | 0.007199 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007289 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007520 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009747 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.014566 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007637 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009625 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.014566 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009625 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007637 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.008048 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007520 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.009238 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014549 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009747 |
| 3 1 1 2 | 1 22 5 1 | 125 177 | (-) 39901 | -0.007199 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007289 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007197 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.008526 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.011395 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.008204 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.013981 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.017288 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.018824 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.022176 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.010935 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007297 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.019944 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.015190 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010632 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.016635 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.018731 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010759 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007318 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.014496 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013343 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027575 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.016304 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011996 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016053 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009222 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012300 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008101 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009185 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.007684 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.010368 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.017036 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010897 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009667 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007502 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.015099 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011027 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007975 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008148 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008958 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010632 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.016635 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.018731 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010759 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007318 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.014496 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013343 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027575 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.016304 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016053 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012300 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009185 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.007684 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.010368 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016324 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021809 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012394 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.010135 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010851 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012782 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008736 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007385 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011996 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008148 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008958 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.008526 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.011395 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.008204 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.013981 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.017288 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032677 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018233 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.019592 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.016444 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.011243 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.015099 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.011027 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007975 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007197 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.032677 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018233 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.019592 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.016444 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.011243 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016324 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021809 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012394 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.010135 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010851 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012782 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008736 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007385 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.018824 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.022176 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010935 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007297 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.019944 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.015190 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.017036 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010897 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009667 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007502 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009222 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.007067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1504 %
Double Excitation Contribution (+/-): 0.7798 % / 6.0698 %
||T1||/||T2|| : 3.6877
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 | 112 | | 0.598476 |
| 2 3 | 2 1 | 113 | | 0.304857 |
| 3 2 | 1 1 | 81 | | -0.598476 |
| 3 2 | 2 1 | 82 | | -0.304857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.129809 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.078753 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.078753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193029
Printed all double excitations greater than 0.052343
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= 0.449693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385269 10.483715
2 0.430350 11.710407
3 0.449768 12.238816
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.163805237079188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1487 %
Double Excitation Contribution (+/-): 1.4530 % / 66.3983 %
||T1||/||T2|| : 0.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.351614 |
| 2 3 | 2 1 | 113 | | 0.181784 |
| 3 2 | 1 1 | 81 | | -0.351614 |
| 3 2 | 2 1 | 82 | | -0.181784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.576274 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.355540 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.355540 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.186567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.113400
Printed all double excitations greater than 0.164744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8888 %
Double Excitation Contribution (+/-): 0.7468 % / 2.3644 %
||T1||/||T2|| : 5.5805
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 | 112 | | 0.602033 |
| 2 3 | 2 1 | 113 | | 0.310369 |
| 3 2 | 1 1 | 81 | | 0.602033 |
| 3 2 | 2 1 | 82 | | 0.310369 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.008034 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.009223 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014526 |
| 4 2 2 1 | 6 1 1 5 | 161 125 | (-) 28185 | 0.007190 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007283 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007509 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009733 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.014545 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007631 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009612 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.014545 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009612 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007631 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.008034 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007509 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.009223 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014526 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009733 |
| 3 1 1 2 | 1 22 5 1 | 125 177 | (-) 39901 | -0.007190 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007283 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007185 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.008506 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.011375 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.008191 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.013966 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.017272 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.018797 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.022134 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.010916 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007284 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.019906 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.015162 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010614 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.016616 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.018708 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010742 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007308 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.014480 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013331 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027474 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.016248 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011967 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016025 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009211 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012286 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008093 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009180 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.007675 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.010357 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016984 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010866 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009653 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007495 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.015046 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010995 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007961 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008137 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008955 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010614 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.016616 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.018708 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010742 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007308 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.014480 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013331 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027474 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.016248 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016025 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012286 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009180 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.007675 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.010357 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016301 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021772 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012371 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.010117 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010838 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012767 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008725 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007376 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011967 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008137 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008955 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.008506 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.011375 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.008191 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.013966 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.017272 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032578 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018179 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.019565 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.016430 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.011238 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.015046 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010995 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007961 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007185 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.032578 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018179 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.019565 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.016430 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.011238 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016301 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021772 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012371 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.010117 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010838 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012767 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008725 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007376 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.018797 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.022134 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010916 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007284 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.019906 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.015162 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016984 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010866 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009653 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007495 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009211 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.007055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1444 %
Double Excitation Contribution (+/-): 0.7774 % / 6.0782 %
||T1||/||T2|| : 3.6860
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 | 112 | | 0.598462 |
| 2 3 | 2 1 | 113 | | 0.304837 |
| 3 2 | 1 1 | 81 | | -0.598462 |
| 3 2 | 2 1 | 82 | | -0.304837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.130217 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.078987 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.078987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193023
Printed all double excitations greater than 0.052366
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= 0.430350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385512 10.490324
2 0.430394 11.711627
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.183179086006717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3138 %
Double Excitation Contribution (+/-): 1.4456 % / 66.2406 %
||T1||/||T2|| : 0.6909
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 | 112 | | 0.352519 |
| 2 3 | 2 1 | 113 | | 0.182244 |
| 3 2 | 1 1 | 81 | | -0.352519 |
| 3 2 | 2 1 | 82 | | -0.182244 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.575548 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.355163 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.355163 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.186392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.113690
Printed all double excitations greater than 0.164543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9004 %
Double Excitation Contribution (+/-): 0.7444 % / 2.3552 %
||T1||/||T2|| : 5.5912
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 | 112 | | 0.602089 |
| 2 3 | 2 1 | 113 | | 0.310364 |
| 3 2 | 1 1 | 81 | | 0.602089 |
| 3 2 | 2 1 | 82 | | 0.310364 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.008014 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.009208 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.014501 |
| 4 2 2 1 | 6 1 1 5 | 161 125 | (-) 28185 | 0.007179 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007276 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007493 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009718 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.014520 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007624 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009597 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.014520 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009597 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007624 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.008014 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007493 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.009208 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.014501 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009718 |
| 3 1 1 2 | 1 22 5 1 | 125 177 | (-) 39901 | -0.007179 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007276 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.007169 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.008485 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.011353 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.008177 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.013950 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.017256 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.018749 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.022068 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.010890 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007265 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.019865 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.015125 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.010592 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.016591 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.018679 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010725 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007296 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.014464 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013316 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027362 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.016186 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011937 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015995 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009200 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012272 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008086 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.009174 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.007665 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.010347 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.016925 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010832 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009637 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007487 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.014987 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010959 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007946 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008120 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.008950 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.010592 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.016591 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.018679 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010725 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007296 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.014464 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013316 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027362 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.016186 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.015995 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012272 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.009174 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.007665 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.010347 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.016263 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021715 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.012347 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.010093 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010822 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012747 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008715 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007366 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011937 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008120 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.008950 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.008485 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.011353 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.008177 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.013950 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.017256 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032467 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.018119 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.019534 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.016414 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.011232 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.014987 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010959 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007946 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.007169 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.032467 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.018119 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.019534 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.016414 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.011232 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.016263 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021715 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.012347 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.010093 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010822 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012747 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008715 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007366 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.018749 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.022068 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010890 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007265 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.019865 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.015125 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.016925 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010832 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009637 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007487 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009200 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.007042
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.385512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386064 10.505332
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386060 10.505227
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.227513494257167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6955 %
Double Excitation Contribution (+/-): 1.4303 % / 65.8742 %
||T1||/||T2|| : 0.6970
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 | 112 | | 0.354594 |
| 2 3 | 2 1 | 113 | | 0.183316 |
| 3 2 | 1 1 | 81 | | -0.354594 |
| 3 2 | 2 1 | 82 | | -0.183316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.573870 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.354277 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.354277 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.185951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.114360
Printed all double excitations greater than 0.164079
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1658973387
Total MP2 energy: -124.5877915167
Total CC2 energy: -124.5933343011
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3322253 | 9.04031 | 72915.028 | 97.16 |
| ^1A1 | 2 | 0.3627103 | 9.86985 | 79605.702 | 97.24 |
| ^1A1 | 3 | 0.4796610 | 13.05224 | 105273.425 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2962141 | 8.06040 | 65011.488 | 99.41 |
| ^3A1 | 2 | 0.3318970 | 9.03138 | 72842.972 | 99.53 |
| ^3A1 | 3 | 0.4150724 | 11.29469 | 91097.853 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2370574 | 6.45066 | 52028.077 | 97.07 |
| ^1B1 | 2 | 0.3900239 | 10.61309 | 85600.345 | 96.80 |
| ^1B1 | 3 | 0.5417337 | 14.74132 | 118896.797 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1284862 | 3.49629 | 28199.471 | 99.69 |
| ^3B1 | 2 | 0.3779035 | 10.28328 | 82940.223 | 99.34 |
| ^3B1 | 3 | 0.5218886 | 14.20131 | 114541.308 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2370574 | 6.45066 | 52028.077 | 97.07 |
| ^1B2 | 2 | 0.3900239 | 10.61309 | 85600.345 | 96.80 |
| ^1B2 | 3 | 0.5417337 | 14.74132 | 118896.797 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1284862 | 3.49629 | 28199.471 | 99.69 |
| ^3B2 | 2 | 0.3779035 | 10.28328 | 82940.223 | 99.34 |
| ^3B2 | 3 | 0.5218886 | 14.20131 | 114541.308 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4395123 | 11.95974 | 96461.802 | 93.75 |
| ^1A2 | 2 | 0.4396823 | 11.96436 | 96499.112 | 93.17 |
| ^1A2 | 3 | 0.5148810 | 14.01062 | 113003.312 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4277264 | 11.63903 | 93875.102 | 98.01 |
| ^3A2 | 2 | 0.4389090 | 11.94332 | 96329.399 | 97.76 |
| ^3A2 | 3 | 0.5078411 | 13.81906 | 111458.229 | 99.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2611089850
2 ^1A1 -124.2306240326
3 ^1A1 -124.1136732789
1 ^3A1 -124.2971201621
2 ^3A1 -124.2614372967
3 ^3A1 -124.1782619401
1 ^1B1 -124.3562769367
2 ^1B1 -124.2033104294
3 ^1B1 -124.0516006298
1 ^3B1 -124.4648480546
2 ^3B1 -124.2154308362
3 ^3B1 -124.0714456959
1 ^1B2 -124.3562769367
2 ^1B2 -124.2033104294
3 ^1B2 -124.0516006298
1 ^3B2 -124.4648480546
2 ^3B2 -124.2154308362
3 ^3B2 -124.0714456959
1 ^1A2 -124.1538219879
2 ^1A2 -124.1536519931
3 ^1A2 -124.0784533231
1 ^3A2 -124.1656078612
2 ^3A2 -124.1544252622
3 ^3A2 -124.0854932405
Total SCF energy: -124.1658973387
Total RSTAR energy: -124.5933343011
Total CCSD energy: -124.5990581655
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3353221 | 9.12458 | 73594.690 | 95.34 |
| ^1A1 | 2 | 0.3622929 | 9.85849 | 79514.092 | 93.71 |
| ^1A1 | 3 | 0.4912432 | 13.36741 | 107815.411 | 38.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3014248 | 8.20219 | 66155.105 | 99.04 |
| ^3A1 | 2 | 0.3371123 | 9.17329 | 73987.606 | 99.15 |
| ^3A1 | 3 | 0.4204744 | 11.44169 | 92283.453 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2376245 | 6.46609 | 52152.539 | 94.89 |
| ^1B1 | 2 | 0.3910016 | 10.63970 | 85814.934 | 93.40 |
| ^1B1 | 3 | 0.5504362 | 14.97813 | 120806.785 | 85.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1335785 | 3.63486 | 29317.093 | 99.50 |
| ^3B1 | 2 | 0.3812229 | 10.37360 | 83668.754 | 98.84 |
| ^3B1 | 3 | 0.5322851 | 14.48421 | 116823.080 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2376245 | 6.46609 | 52152.539 | 94.89 |
| ^1B2 | 2 | 0.3910016 | 10.63970 | 85814.934 | 93.40 |
| ^1B2 | 3 | 0.5504362 | 14.97813 | 120806.785 | 85.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1335785 | 3.63486 | 29317.093 | 99.50 |
| ^3B2 | 2 | 0.3812229 | 10.37360 | 83668.754 | 98.84 |
| ^3B2 | 3 | 0.5322851 | 14.48421 | 116823.080 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4203359 | 11.43792 | 92253.066 | 43.84 |
| ^1A2 | 2 | 0.4493273 | 12.22682 | 98615.951 | 93.77 |
| ^1A2 | 3 | 0.4634986 | 12.61244 | 101726.174 | 73.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4192003 | 11.40702 | 92003.841 | 68.38 |
| ^3A2 | 2 | 0.4353962 | 11.84773 | 95558.417 | 98.05 |
| ^3A2 | 3 | 0.4668441 | 12.70347 | 102460.438 | 83.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2637360839
2 ^1A1 -124.2367652995
3 ^1A1 -124.1078150046
1 ^3A1 -124.2976333253
2 ^3A1 -124.2619458268
3 ^3A1 -124.1785838130
1 ^1B1 -124.3614337098
2 ^1B1 -124.2080565515
3 ^1B1 -124.0486219466
1 ^3B1 -124.4654796607
2 ^3B1 -124.2178352681
3 ^3B1 -124.0667730443
1 ^1B2 -124.3614337098
2 ^1B2 -124.2080565515
3 ^1B2 -124.0486219466
1 ^3B2 -124.4654796607
2 ^3B2 -124.2178352681
3 ^3B2 -124.0667730443
1 ^1A2 -124.1787222661
2 ^1A2 -124.1497308267
3 ^1A2 -124.1355596070
1 ^3A2 -124.1798578177
2 ^3A2 -124.1636619781
3 ^3A2 -124.1322140535
Total SCF energy: -124.1658973387
Total RSTAR energy: -124.5990581655
Total CC3 energy: -124.6135734780
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3280720 | 8.92729 | 72003.471 | 94.17 |
| ^1A1 | 2 | 0.3581249 | 9.74507 | 78599.329 | 92.10 |
| ^1A1 | 3 | 0.4596114 | 12.50666 | 100873.033 | 18.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2956694 | 8.04557 | 64891.926 | 98.76 |
| ^3A1 | 2 | 0.3342981 | 9.09671 | 73369.958 | 98.98 |
| ^3A1 | 3 | 0.4171845 | 11.35217 | 91561.410 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2355741 | 6.41030 | 51702.528 | 94.13 |
| ^1B1 | 2 | 0.3865135 | 10.51757 | 84829.908 | 91.97 |
| ^1B1 | 3 | 0.5372041 | 14.61807 | 117902.670 | 62.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1343108 | 3.65478 | 29477.812 | 99.39 |
| ^3B1 | 2 | 0.3767604 | 10.25217 | 82689.347 | 98.55 |
| ^3B1 | 3 | 0.5217028 | 14.19626 | 114500.536 | 93.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2355741 | 6.41030 | 51702.528 | 94.13 |
| ^1B2 | 2 | 0.3865135 | 10.51757 | 84829.908 | 91.97 |
| ^1B2 | 3 | 0.5372041 | 14.61807 | 117902.670 | 62.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1343108 | 3.65478 | 29477.812 | 99.39 |
| ^3B2 | 2 | 0.3767604 | 10.25217 | 82689.347 | 98.55 |
| ^3B2 | 3 | 0.5217028 | 14.19626 | 114500.536 | 93.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3942869 | 10.72909 | 86535.962 | 24.81 |
| ^1A2 | 2 | 0.4424614 | 12.03999 | 97109.049 | 90.17 |
| ^1A2 | 3 | 0.4509568 | 12.27116 | 98973.580 | 80.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3860600 | 10.50523 | 84730.372 | 32.70 |
| ^3A2 | 2 | 0.4303944 | 11.71163 | 94460.650 | 96.90 |
| ^3A2 | 3 | 0.4497682 | 12.23882 | 98712.718 | 93.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2855015227
2 ^1A1 -124.2554485795
3 ^1A1 -124.1539621159
1 ^3A1 -124.3179041058
2 ^3A1 -124.2792753494
3 ^3A1 -124.1963889935
1 ^1B1 -124.3779994239
2 ^1B1 -124.2270599762
3 ^1B1 -124.0763693802
1 ^3B1 -124.4792626823
2 ^3B1 -124.2368130890
3 ^3B1 -124.0918706438
1 ^1B2 -124.3779994239
2 ^1B2 -124.2270599762
3 ^1B2 -124.0763693802
1 ^3B2 -124.4792626823
2 ^3B2 -124.2368130890
3 ^3B2 -124.0918706438
1 ^1A2 -124.2192866208
2 ^1A2 -124.1711120916
3 ^1A2 -124.1626166638
1 ^3A2 -124.2275134943
2 ^3A2 -124.1831790860
3 ^3A2 -124.1638052371
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 92267.342 23189.892
Date and time (Linux) : Wed Jan 22 16:09:33 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 hours 37 minutes 55 seconds
Total wall time used in DALTON: 6 hours 26 minutes 32 seconds
Date and time (Linux) : Wed Jan 22 16:09:33 2020
Host name : nazare014.cluster
Reference in New Issue View Git Blame Copy Permalink